2006 | X-Ray DDSQC

SSI Institute for Single Crystals NAS of Ukraine [http://www.isc.kharkov.com/] Home page Our collaboration Staff Facilities Research Publications Course Contacts Search Main menu Skip to primary content Skip to secondary content Post navigation Next → 2006 Posted on 10 September, 2013 by admin Journal Articles 66. Е.Ф. Долженкова Баумер, Трещиностойкость и атомное строение монокристаллов Li2B4O7 (Journal Article) Кристаллография, 51 (2), 2006 . ( BibTeX ) @article{..2006, title = {Трещиностойкость и атомное строение монокристаллов Li2B4O7}, author = {Е.Ф. Долженкова, Баумер, В.Н., Толмачев, А.В.}, year = {2006}, date = {2006-09-01}, journal = {Кристаллография}, volume = {51}, number = {2}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 65. Luzanov,; Nerukh, Dmitry Simple One-electron Invariants of Molecular Chirality (Journal Article) Journal of Mathematical Chemistry, 41 (4), pp. 417-435, 2006 . ( Abstract | Links | BibTeX ) @article{Luzanov2006a, title = {Simple One-electron Invariants of Molecular Chirality}, author = {Luzanov, A. V. and Nerukh, Dmitry}, url = {http://www.springerlink.com/index/10.1007/s10910-006-9087-8}, year = {2006}, date = {2006-01-01}, journal = {Journal of Mathematical Chemistry}, volume = {41}, number = {4}, pages = {417-435}, abstract = {Pseudoscalar measures of electronic chirality for molecular systems are derived using the spectral moment theory applied to the frequency-dependent rotational susceptibility. In this scheme a one-electron chirality operator $kappa$ˆ naturally emerges as a quantum counterpart of the triple scalar product, involving velocity, acceleration and second acceleration. Averaging $kappa$ˆ over an electronic state vector gives rise to an additive chirality invariant ($kappa$-index), considered as a quantitative measure of chirality. A simple computational technique for quick calculation of the $kappa$-index is developed and various structural classes (cyclic hydrocarbons, cage-shaped systems, etc.) are studied. Reasonable behaviour of the chirality index is demonstrated. The chirality changes during the $beta$-turn formation in Leu-Enkephalin is presented as a useful example of the chirality analysis for conformational transitions.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close Pseudoscalar measures of electronic chirality for molecular systems are derived using the spectral moment theory applied to the frequency-dependent rotational susceptibility. In this scheme a one-electron chirality operator $kappa$ˆ naturally emerges as a quantum counterpart of the triple scalar product, involving velocity, acceleration and second acceleration. Averaging $kappa$ˆ over an electronic state vector gives rise to an additive chirality invariant ($kappa$-index), considered as a quantitative measure of chirality. A simple computational technique for quick calculation of the $kappa$-index is developed and various structural classes (cyclic hydrocarbons, cage-shaped systems, etc.) are studied. Reasonable behaviour of the chirality index is demonstrated. The chirality changes during the $beta$-turn formation in Leu-Enkephalin is presented as a useful example of the chirality analysis for conformational transitions. Close http://www.springerlink.com/index/10.1007/s10910-006-9087-8 Close 64. Luzanov,; Prezhdo, Hole-particle characterization of coupled-cluster singles and doubles and related models. (Journal Article) The Journal of chemical physics, 125 (15), pp. 154106, 2006 . ( Abstract | Links | BibTeX ) @article{Luzanov2006, title = {Hole-particle characterization of coupled-cluster singles and doubles and related models.}, author = {Luzanov, A V and Prezhdo, O V}, url = {http://www.ncbi.nlm.nih.gov/pubmed/17059238}, year = {2006}, date = {2006-01-01}, journal = {The Journal of chemical physics}, volume = {125}, number = {15}, pages = {154106}, abstract = {The hole-particle analysis introduced in the paper [J. Chem. Phys. 124, 224109 (2006)] is fully described and extended for coupled-cluster models of practical importance. Based on operator renormalization of the conventional amplitudes t(ai) and t(ab,ij), we present a simplified method for estimating the hole-particle density matrices for coupled-cluster singles and doubles (CCSD). With this procedure we convert the first-order density matrix of the configuration interaction (CI) singles and doubles (CISD) model, which lacks size consistency, into an approximately size-consistent expression. This permits us to correctly estimate specific indices for CCSD, including the hole and particle occupation numbers for each atom, the total occupation of holes/particles, and the entropylike measure for effective unpaired geminals. Our calculations for simple diatomic and triatomic systems indicate reasonable agreement with the full CI values. For CCSD and CISD we derive special types of two-center indices, which are similar to the charge transfer analysis of excited states previously given within the CIS model. These new quantities, termed charge transfer correlation indices, reveal the concealed effects of atomic influence on electronic redistribution due to electron correlation.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close The hole-particle analysis introduced in the paper [J. Chem. Phys. 124, 224109 (2006)] is fully described and extended for coupled-cluster models of practical importance. Based on operator renormalization of the conventional amplitudes t(ai) and t(ab,ij), we present a simplified method for estimating the hole-particle density matrices for coupled-cluster singles and doubles (CCSD). With this procedure we convert the first-order density matrix of the configuration interaction (CI) singles and doubles (CISD) model, which lacks size consistency, into an approximately size-consistent expression. This permits us to correctly estimate specific indices for CCSD, including the hole and particle occupation numbers for each atom, the total occupation of holes/particles, and the entropylike measure for effective unpaired geminals. Our calculations for simple diatomic and triatomic systems indicate reasonable agreement with the full CI values. For CCSD and CISD we derive special types of two-center indices, which are similar to the charge transfer analysis of excited states previously given within the CIS model. These new quantities, termed charge transfer correlation indices, reveal the concealed effects of atomic influence on electronic redistribution due to electron correlation. Close http://www.ncbi.nlm.nih.gov/pubmed/17059238 Close 63. Luzanov,; Prezhdo, Analysis of multiconfigurational wave functions in terms of hole-particle distributions. (Journal Article) The Journal of chemical physics, 124 (22), pp. 224109, 2006 . ( Abstract | Links | BibTeX ) @article{Luzanov2006, title = {Analysis of multiconfigurational wave functions in terms of hole-particle distributions.}, author = {Luzanov, A V and Prezhdo, O V}, url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-33745146495&partnerID=40&md5=cbf59593649616acaee5abaed41c32a5, http://www.ncbi.nlm.nih.gov/pubmed/16784265}, year = {2006}, date = {2006-01-01}, journal = {The Journal of chemical physics}, volume = {124}, number = {22}, pages = {224109}, abstract = {A detailed study of hole-particle distributions in many-electron molecular systems is presented, based on a representation of the high-order density matrices obtained by an operator technique reminiscent of Bogolyubov\'s quantum statistical operator theory. A rigorous definition of density matrices of arbitrary order is given for a composite system of holes and particles. Particular attention is focused on the description of mixed hole-particle distributions. The main results are given as the functionals of excitation operators (generators) that are used in the conventional configuration interaction (CI) and coupled cluster (CC) theories. Local atomic occupation numbers for holes and particles are introduced to provide a measure of the participation of specific atoms in the electron correlation processes. The corresponding total occupations-as well as the hole-hole, particle-particle, and hole-particle mean distances-provide a useful and physically intuitive description of electron correlation. Suitable computational schemes for numerical evaluation of the above characteristics within full CI and typical CC approaches are presented. The insights one can gain with the developed approach into the peculiarities and nuances of the hole-particle picture in typical electronic processes such as excitation and molecular dissociation are illustrated with specific computations on small molecules and closed-shell atoms.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close A detailed study of hole-particle distributions in many-electron molecular systems is presented, based on a representation of the high-order density matrices obtained by an operator technique reminiscent of Bogolyubov's quantum statistical operator theory. A rigorous definition of density matrices of arbitrary order is given for a composite system of holes and particles. Particular attention is focused on the description of mixed hole-particle distributions. The main results are given as the functionals of excitation operators (generators) that are used in the conventional configuration interaction (CI) and coupled cluster (CC) theories. Local atomic occupation numbers for holes and particles are introduced to provide a measure of the participation of specific atoms in the electron correlation processes. The corresponding total occupations-as well as the hole-hole, particle-particle, and hole-particle mean distances-provide a useful and physically intuitive description of electron correlation. Suitable computational schemes for numerical evaluation of the above characteristics within full CI and typical CC approaches are presented. The insights one can gain with the developed approach into the peculiarities and nuances of the hole-particle picture in typical electronic processes such as excitation and molecular dissociation are illustrated with specific computations on small molecules and closed-shell atoms. Close http://www.ncbi.nlm.nih.gov/pubmed/16784265 Close 62. Kowalczyk,; Wrotek,; Dziawa,; Osinniy,; Szot,; Story,; Sipatov, A.Yu.b; Volobuev,; Fedorov, Interlayer exchange coupling in semiconductor EuS-PbS ferromagnetic wedge multilayers (Journal Article) Acta Physica Polonica A, 110 (2), pp. 225-231, 2006 . ( Abstract | Links | BibTeX ) @article{Kowalczyk2006225, title = {Interlayer exchange coupling in semiconductor EuS-PbS ferromagnetic wedge multilayers}, author = {Kowalczyk, L.a and Wrotek, S.a and Dziawa, P.a and Osinniy, V.a and Szot, M.a and Story, T.a and Sipatov, A.Yu.b and Volobuev, V.V.b and Fedorov, A.G.c}, url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-33748705536&partnerID=40&md5=d1ec3d8fb46166088b38f32ecaf1713f}, year = {2006}, date = {2006-01-01}, journal = {Acta Physica Polonica A}, volume = {110}, number = {2}, pages = {225-231}, abstract = {Antiferromagnetic interlayer coupling between ferromagnetic layers of EuS via nonmagnetic PbS spacer layer was experimentally studied in EuS-PbS wedge multilayers grown on KCl (001) substrates with EuS thickness of 6 nm and PbS thickness varying in the wedges in the range 0.3-6 nm (i.e. n = 1-20 monolayers). Measurements of magnetic hysteresis loops of EuS-PbS multilayers performed in the temperature range 5-30 K by super-conducting (SQUID) and magneto-optical magnetometers revealed a rapid increase in saturation magnetic field in multilayers with PbS spacer thinner than about 1.5 nm. It shows a monotonic increase in interlayer coupling strength with a decreasing PbS spacer thickness, in qualitative agreement with 1/2n dependence predicted theoretically for semiconductor magnetic superlattices.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close Antiferromagnetic interlayer coupling between ferromagnetic layers of EuS via nonmagnetic PbS spacer layer was experimentally studied in EuS-PbS wedge multilayers grown on KCl (001) substrates with EuS thickness of 6 nm and PbS thickness varying in the wedges in the range 0.3-6 nm (i.e. n = 1-20 monolayers). Measurements of magnetic hysteresis loops of EuS-PbS multilayers performed in the temperature range 5-30 K by super-conducting (SQUID) and magneto-optical magnetometers revealed a rapid increase in saturation magnetic field in multilayers with PbS spacer thinner than about 1.5 nm. It shows a monotonic increase in interlayer coupling strength with a decreasing PbS spacer thickness, in qualitative agreement with 1/2n dependence predicted theoretically for semiconductor magnetic superlattices. Close http://www.scopus.com/inward/record.url?eid=2-s2.0-33748705536&partnerID=40&[...] Close 61. V.V. Ivanov T.A. Klimenko, Tolstaya The approximation of the potential function in the problem of solving the radial Schrodinger equation (Journal Article) Kharkov University Bulletin, 14 (37), pp. 25–29, 2006 , (in Russian) . ( BibTeX ) @article{2006b, title = {The approximation of the potential function in the problem of solving the radial Schrodinger equation}, author = {V.V. Ivanov, T.A. Klimenko, A.A. Tolstaya}, year = {2006}, date = {2006-01-01}, journal = { Kharkov University Bulletin}, volume = {14}, number = {37}, pages = {25--29}, note = {in Russian}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 60. Степанюк,; Найденов,; Вудмаска,; Пилипенко,; Герман,; Спивак, Применение метода мультиплексного REAL-NIVT RT PCR для выявления ви руса птичьего гриппа A(H5N1) (Journal Article) Ветеринарна медицина (міжвідомчий тематичний науковий збірник, 87 , pp. 230-237, 2006 . ( BibTeX ) @article{2006a, title = {Применение метода мультиплексного REAL-NIVT RT PCR для выявления ви руса птичьего гриппа A(H5N1)}, author = {Степанюк, С.В. and Найденов, В.Г. and Вудмаска, М.І. and Пилипенко, В.Г. and Герман, В.В. and Спивак, Н.Я.}, year = {2006}, date = {2006-01-01}, journal = {Ветеринарна медицина (міжвідомчий тематичний науковий збірник}, volume = {87}, pages = {230-237}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 59. О.В.Шишкин,; И.В.Украинец,; Л.В.Сидоренко,; О.В.Горохова,; Е.В.Моспанова, 4-Гидроксихинолоны-2. 94. Улучшеный синтез и строение этилового эфира 1-гидрокси-3-оксо-5,6-дигидро-3Н-пирроло[3,2,1-i.j]хинолин-2-карбоновой кислоты (Journal Article) Химия гетероциклических соединений, (5), pp. 718, 2006 . ( BibTeX ) @article{..2006b, title = {4-Гидроксихинолоны-2. 94. Улучшеный синтез и строение этилового эфира 1-гидрокси-3-оксо-5,6-дигидро-3Н-пирроло[3,2,1-i.j]хинолин-2-карбоновой кислоты}, author = {О.В.Шишкин and И.В.Украинец and Л.В.Сидоренко and О.В.Горохова and Е.В.Моспанова}, year = {2006}, date = {2006-01-01}, journal = {Химия гетероциклических соединений}, number = {5}, pages = {718}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 58. О.В.Шишкин,; И.В.Украинец,; Л.В.Сидоренко,; О.В.Горохова, 4-Гидроксихинолоны-2. 91. Синтез и свойства этиловых эфиров 1-R-4-гидрокси-6-метил-2-оксо-1,2-дигидропиримидин-5-карбоновых кислотСинтез и свойства этиловых эфиров 1-R-4-гидрокси-6-метил-2-оксо-1,2-дигидропиримидин- (Journal Article) Химия гетероциклических соединений, (2), pp. 217, 2006 . ( BibTeX ) @article{..2006f, title = {4-Гидроксихинолоны-2. 91. Синтез и свойства этиловых эфиров 1-R-4-гидрокси-6-метил-2-оксо-1,2-дигидропиримидин-5-карбоновых кислотСинтез и свойства этиловых эфиров 1-R-4-гидрокси-6-метил-2-оксо-1,2-дигидропиримидин-}, author = {О.В.Шишкин and И.В.Украинец and Л.В.Сидоренко and О.В.Горохова}, year = {2006}, date = {2006-01-01}, journal = {Химия гетероциклических соединений}, number = {2}, pages = {217}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 57. О.В.Горохова,; О.В.Шишкин,; А.В.Туров, 4-Гидроксихинолоны-2. 108. N-R-Амиды 1-гидрокси-5-метил-3-оксо-9-фтор-6,7-дигидро-3Н,5Н-пиридо[3,2,1-jj]хинолин-2-карбоновой кислоты и их противотуберкулезная активность (Journal Article) Химия гетероциклических соединений, (9), pp. 1391, 2006 . ( BibTeX ) @article{..2006k, title = {4-Гидроксихинолоны-2. 108. N-R-Амиды 1-гидрокси-5-метил-3-оксо-9-фтор-6,7-дигидро-3Н,5Н-пиридо[3,2,1-jj]хинолин-2-карбоновой кислоты и их противотуберкулезная активность}, author = {О.В.Горохова, И.В.Украинец Л.В.Сидоренко and О.В.Шишкин and А.В.Туров}, year = {2006}, date = {2006-01-01}, journal = {Химия гетероциклических соединений}, number = {9}, pages = {1391}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 56. Лузанов,; А.В., Элементарные оценки электронных и топологических индексов ахиральных нанотрубок (Journal Article) Вестник ХГУ. Xимии., 14 (37), pp. 14-18, 2006 . ( Abstract | Links | BibTeX ) @article{2006g, title = {Элементарные оценки электронных и топологических индексов ахиральных нанотрубок}, author = {Лузанов and А.В.}, url = {http://www-chemistry.univer.kharkov.ua/files/02_luzanov.pdf}, year = {2006}, date = {2006-01-01}, journal = {Вестник ХГУ. Xимии.}, volume = {14}, number = {37}, pages = {14-18}, abstract = {Представлены расчеты ряда структурных и электронных индексов в топологическом подходе в применении к углеродным нанотрубкам типа armchair и zigzag. Показано, что топологические индек- сы, отражающие кривизну электронных траекторий, хорошо дискриминируют трубки различного строения и размеров. Для рассматриваемых двух типов нанотрубок обнаружено необычно большое различие весов ковалентных структур Кекуле, причем наибольшей ковалентностью отличаются труб- ки типа armchair. Ряд грубых оценок дисперсионной энергии и матричных элементов орбитального взаимодействия в двухслойных трубках свидетельствуют о межмолекулярных эффектах, значитель- но превосходящих аналогичные величины для типичных молекулярных комплексов.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close Представлены расчеты ряда структурных и электронных индексов в топологическом подходе в применении к углеродным нанотрубкам типа armchair и zigzag. Показано, что топологические индек- сы, отражающие кривизну электронных траекторий, хорошо дискриминируют трубки различного строения и размеров. Для рассматриваемых двух типов нанотрубок обнаружено необычно большое различие весов ковалентных структур Кекуле, причем наибольшей ковалентностью отличаются труб- ки типа armchair. Ряд грубых оценок дисперсионной энергии и матричных элементов орбитального взаимодействия в двухслойных трубках свидетельствуют о межмолекулярных эффектах, значитель- но превосходящих аналогичные величины для типичных молекулярных комплексов. Close http://www-chemistry.univer.kharkov.ua/files/02_luzanov.pdf Close 55. Лузанов,; A.В., Об энтропийных инвариантах многоэлектронных волновых функций (Journal Article) Вестник ХГУ. Xимии., 14 (37), pp. 9-13, 2006 . ( Abstract | Links | BibTeX ) @article{2006c, title = {Об энтропийных инвариантах многоэлектронных волновых функций}, author = {Лузанов and A.В.}, url = {http://www-chemistry.univer.kharkov.ua/files/01_luzanov.pdf}, year = {2006}, date = {2006-01-01}, journal = {Вестник ХГУ. Xимии.}, volume = {14}, number = {37}, pages = {9-13}, abstract = {Предложен новый энтропийный индекс, характеризующий многоконфигурационный характер вол- новых функций молекул. Метод основан на прямом использовании полных матриц плотности под- систем электронов со спином вверх и со спином вниз. Представлен ряд неэмпирических вычислений энтропии для малых молекулярных систем. Проведено сравнение предложенного многоэлектронно- го индекса энтропии с известным одноэлектронным энтропийным индексом. Показано, что много- электронная энтропия отражает сложность электронной оболочки молекулы на более глубоком уровне ее описания.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close Предложен новый энтропийный индекс, характеризующий многоконфигурационный характер вол- новых функций молекул. Метод основан на прямом использовании полных матриц плотности под- систем электронов со спином вверх и со спином вниз. Представлен ряд неэмпирических вычислений энтропии для малых молекулярных систем. Проведено сравнение предложенного многоэлектронно- го индекса энтропии с известным одноэлектронным энтропийным индексом. Показано, что много- электронная энтропия отражает сложность электронной оболочки молекулы на более глубоком уровне ее описания. Close http://www-chemistry.univer.kharkov.ua/files/01_luzanov.pdf Close 54. Курьянов,; Чупахина,; Земляков,; Чирва,; Шишкин,; Шишкина,; Котляр,; Камалов, Синтез гетероароматических N-b-гликозидов N-ацетилглюкозоамина в условиях межфазного катализа. I. Глюкозаминиды 2-оксобензазолов (Journal Article) Биоорганическая химия, 32 (6), pp. 615-621, 2006 . ( BibTeX ) @article{2006d, title = {Синтез гетероароматических N-b-гликозидов N-ацетилглюкозоамина в условиях межфазного катализа. I. Глюкозаминиды 2-оксобензазолов}, author = {Курьянов, В.О. and Чупахина, Т.А. and Земляков, А.Е. and Чирва, В.Я. and Шишкин, О.В. and Шишкина, С.В. and Котляр, С.А. and Камалов, Г.Л.}, year = {2006}, date = {2006-01-01}, journal = {Биоорганическая химия}, volume = {32}, number = {6}, pages = {615-621}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 53. Касьян,; Пальчиков,; Тарабара,; Крищик,; Касьян,; Шишкина,; Шишкин, Продукты взаимодействия эндикового ангидрида с циклическими аминами и их гетероциклизация (Journal Article) Журнал орг.химии, 42 (11), 2006 . ( BibTeX ) @article{2006f, title = {Продукты взаимодействия эндикового ангидрида с циклическими аминами и их гетероциклизация}, author = {Касьян, Л.И. and Пальчиков, В.А. and Тарабара, И.Н. and Крищик, О.В. and Касьян, А.О. and Шишкина, С.В. and Шишкин, О.В.}, year = {2006}, date = {2006-01-01}, journal = {Журнал орг.химии}, volume = {42}, number = {11}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 52. И.В.Украинец,; Л.В.Сидоренко,; О.В.Горохова,; С.В.Шишкина, 4-Hydroxy-2-quinolones. 96. Synthesis and properties of 4-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid (Journal Article) Химия гетероциклических соединений, (6), pp. 887-893, 2006 . ( BibTeX ) @article{..2006d, title = {4-Hydroxy-2-quinolones. 96. Synthesis and properties of 4-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid}, author = {И.В.Украинец and Л.В.Сидоренко and О.В.Горохова and С.В.Шишкина}, year = {2006}, date = {2006-01-01}, journal = {Химия гетероциклических соединений}, number = {6}, pages = {887-893}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 51. И.В.Украинец,; Л.В.Сидоренко,; О.В.Горохова,; Н.Л.Березнякова,; С.В.Шишкина, 4-Гидрокси-2-хинолоны. 109. Алкилирование этиловых эфиров 4-замещенных 2-оксо-1,2-дигидрохинолин-3-карбоновых кислот (Journal Article) Химия гетероциклических соединений, (10), pp. 1502, 2006 . ( BibTeX ) @article{..2006j, title = {4-Гидрокси-2-хинолоны. 109. Алкилирование этиловых эфиров 4-замещенных 2-оксо-1,2-дигидрохинолин-3-карбоновых кислот}, author = {И.В.Украинец and Л.В.Сидоренко and О.В.Горохова and Н.Л.Березнякова and С.В.Шишкина}, year = {2006}, date = {2006-01-01}, journal = {Химия гетероциклических соединений}, number = {10}, pages = {1502}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 50. Жигалко,; Шишкин, Конформационная нежествость и ароматичность азанафталинов (Journal Article) Журнал структ.химии, 47 (5), pp. 837, 2006 . ( BibTeX ) @article{2006b, title = {Конформационная нежествость и ароматичность азанафталинов}, author = {Жигалко, М.В. and Шишкин, О.В.}, year = {2006}, date = {2006-01-01}, journal = {Журнал структ.химии}, volume = {47}, number = {5}, pages = {837}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 49. Гребенюк,; Жикол,; Бланк, Учет неселективного поглощения света при атомно-абсорбционном анализе (Journal Article) Журнал прикладной спектроскопии, (3), pp. 397, 2006 . ( BibTeX ) @article{2006e, title = {Учет неселективного поглощения света при атомно-абсорбционном анализе}, author = {Гребенюк, Н.Н. and Жикол, О.А. and Бланк, А.Б.}, year = {2006}, date = {2006-01-01}, journal = {Журнал прикладной спектроскопии}, number = {3}, pages = {397}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 48. Грабченко,; Пилипенко,; Сергеева,; Вудмаска,; Найденов,; Касьяненко, Найденов Іммуно-ферментна тест-система для диференційного виявлення спефифічнихантитіл до антигенів вірусу гепатиту С (Journal Article) Лабароторна діагностика, 3 (37), pp. 23-31, 2006 . ( BibTeX ) @article{2006, title = {Найденов Іммуно-ферментна тест-система для диференційного виявлення спефифічнихантитіл до антигенів вірусу гепатиту С}, author = {Грабченко, Н.І. and Пилипенко, В.Г. and Сергеева, Т.А. and Вудмаска, М.І. and Найденов, В.Г. and Касьяненко, Т.В.}, year = {2006}, date = {2006-01-01}, journal = {Лабароторна діагностика}, volume = {3}, number = {37}, pages = {23-31}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 47. В.М.Чернышев,; А.В.Косов,; Е.С.Гладков,; С.В.Шишкина,; В.А.Таранушич,; С.М.Десенко,; О.В.Шишкин, Реакция тиосемикарбазида с N-цианогуанидином: синтез 3,5-диамино-1-тиокарбамоил- и 3,5-диамино-1-тиазол-2-ил-1,2,4-триазолов (Journal Article) Изв.АН. Сер.хим., (2), pp. 329, 2006 . ( BibTeX ) @article{..2006h, title = {Реакция тиосемикарбазида с N-цианогуанидином: синтез 3,5-диамино-1-тиокарбамоил- и 3,5-диамино-1-тиазол-2-ил-1,2,4-триазолов}, author = {В.М.Чернышев and А.В.Косов and Е.С.Гладков and С.В.Шишкина and В.А.Таранушич and С.М.Десенко and О.В.Шишкин}, year = {2006}, date = {2006-01-01}, journal = {Изв.АН. Сер.хим.}, number = {2}, pages = {329}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 46. В.В.Липсон,; С.М.Десенко,; М.Г.Широбокова,; С.В.Шишкина, Гетероциклизация 5-метилпиразол-3-амина с производными ненасыщенных арилалифатических карбоновых кислот (Journal Article) Журнал орг.химии, 42 (7), pp. 1040, 2006 . ( BibTeX ) @article{..2006i, title = {Гетероциклизация 5-метилпиразол-3-амина с производными ненасыщенных арилалифатических карбоновых кислот}, author = {В.В.Липсон and С.М.Десенко and М.Г.Широбокова and С.В.Шишкина}, year = {2006}, date = {2006-01-01}, journal = {Журнал орг.химии}, volume = {42}, number = {7}, pages = {1040}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 45. В.В.Липсон,; С.М.Десенко,; И.В.Игнатенко,; О.В.Шишкин,; С.В.Шишкина, Синтез и химические превращения частично гидрированных [1,2,4]триазо-ло[5,1-b]хиназолинов (Journal Article) Изв.АН.Сер.хим., (2), pp. 335, 2006 . ( BibTeX ) @article{..2006m, title = {Синтез и химические превращения частично гидрированных [1,2,4]триазо-ло[5,1-b]хиназолинов}, author = {В.В.Липсон and С.М.Десенко and И.В.Игнатенко and О.В.Шишкин and С.В.Шишкина}, year = {2006}, date = {2006-01-01}, journal = {Изв.АН.Сер.хим.}, number = {2}, pages = {335}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 44. В.В.Липсон,; С.М.Десенко,; В.В.Бородина,; М.Г.Широбокова,; О.В.Шишкин,; Р.И.Зубатюк, Каскадная циклизация 3,4,5-триамино-1,2,4-триазола с ароматическими альдегидами и циклоалканонами (Journal Article) Изв.АН.Сер.хим., (7), pp. 1178, 2006 . ( BibTeX ) @article{..2006l, title = {Каскадная циклизация 3,4,5-триамино-1,2,4-триазола с ароматическими альдегидами и циклоалканонами}, author = {В.В.Липсон and С.М.Десенко and В.В.Бородина and М.Г.Широбокова and О.В.Шишкин and Р.И.Зубатюк}, year = {2006}, date = {2006-01-01}, journal = {Изв.АН.Сер.хим.}, number = {7}, pages = {1178}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 43. В.В.Липсон,; М.Г.Широбокова,; О.В.Шишкин,; С.В.Шишкин, Синтез частично гидрированных пиразоло[3,4-b]хинолинонов конденсацией 3-амино-5-метилпиразола с ароматическими альдегидами и димедоном (Journal Article) Журнал орг.химии, 42 (7), pp. 1034, 2006 . ( BibTeX ) @article{..2006g, title = {Синтез частично гидрированных пиразоло[3,4-b]хинолинонов конденсацией 3-амино-5-метилпиразола с ароматическими альдегидами и димедоном}, author = {В.В.Липсон and М.Г.Широбокова and О.В.Шишкин and С.В.Шишкин}, year = {2006}, date = {2006-01-01}, journal = {Журнал орг.химии}, volume = {42}, number = {7}, pages = {1034}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 42. А.И.Кривошей,; Н.С.Пивненко,; С.В.Шишкина,; А.В.Туров,; Л.А.Кутуля,; О.В.Шишкин, Строение (Z)-(5R)-метил-2-(4-фенилбензилиден) циклогексанона – хирального компонента жидкокристаллических систем (Journal Article) Изв.АН.Сер.хим., (6), pp. 962, 2006 . ( BibTeX ) @article{..2006a, title = {Строение (Z)-(5R)-метил-2-(4-фенилбензилиден) циклогексанона – хирального компонента жидкокристаллических систем}, author = {А.И.Кривошей and Н.С.Пивненко and С.В.Шишкина and А.В.Туров and Л.А.Кутуля and О.В.Шишкин}, year = {2006}, date = {2006-01-01}, journal = {Изв.АН.Сер.хим.}, number = {6}, pages = {962}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 41. А.И.Збруев,; Ф.Г.Яременко,; В.А.Чебанов,; С.М.Десенко,; О.В.Шишкин,; Е.В.Лукинова,; И.В.Князева, Синтез и исследование производных 2-арил-1-(4-нитрофенил)-1,1а-дигидроазирено[1,2-a]хиноксалина (Journal Article) Изв.АН.Сер.хим., (2), pp. 350, 2006 . ( BibTeX ) @article{..2006c, title = {Синтез и исследование производных 2-арил-1-(4-нитрофенил)-1,1а-дигидроазирено[1,2-a]хиноксалина}, author = {А.И.Збруев and Ф.Г.Яременко and В.А.Чебанов and С.М.Десенко and О.В.Шишкин and Е.В.Лукинова and И.В.Князева}, year = {2006}, date = {2006-01-01}, journal = {Изв.АН.Сер.хим.}, number = {2}, pages = {350}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 40. А.Lebedinsky,; A.Fedorov,; A.Ananenko,; P.Mateychenko, Growth of CsI(Tl) Scintillation Film (Journal Article) Acta Crystallographica Section A, А62 , pp. s159, 2006 . ( BibTeX ) @article{.Lebedinsky2006, title = {Growth of CsI(Tl) Scintillation Film}, author = {А.Lebedinsky and A.Fedorov and A.Ananenko and P.Mateychenko}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section A}, volume = {А62}, pages = {s159}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 39. Zbruyev,; Yaremenko,; Chebanov,; Desenko,; Shishkin,; Lukinova,; Knyazeva, Synthesis and Study of New 2-Aryl-1-(4-nitrophenyl)-1,1a-dihydroazireno[1,2-a]quinoxaline Derivatives. (Journal Article) ChemInform, 37 (48), 2006 . ( Links | BibTeX ) @article{Zbruyev2006, title = {Synthesis and Study of New 2-Aryl-1-(4-nitrophenyl)-1,1a-dihydroazireno[1,2-a]quinoxaline Derivatives.}, author = {Zbruyev, A. I. and Yaremenko, F. G. and Chebanov, V. A. and Desenko, S. M. and Shishkin, O. V. and Lukinova, E. V. and Knyazeva, I. V.}, url = {http://doi.wiley.com/10.1002/chin.200648166}, year = {2006}, date = {2006-01-01}, journal = {ChemInform}, volume = {37}, number = {48}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/chin.200648166 Close 38. Zatovsky, Igor; Terebilenko, Katherina; Slobodyanik, Nikolay; Baumer, Vyacheslav; Shishkin, Oleg Synthesis, characterization and crystal structure of K2Bi(PO4)(MoO4) (Journal Article) Journal of Solid State Chemistry, 179 (11), pp. 3550-3555, 2006 . ( Links | BibTeX ) @article{Zatovsky2006b, title = {Synthesis, characterization and crystal structure of K2Bi(PO4)(MoO4)}, author = {Zatovsky, Igor V. and Terebilenko, Katherina V. and Slobodyanik, Nikolay S. and Baumer, Vyacheslav N. and Shishkin, Oleg V.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0022459606003914}, year = {2006}, date = {2006-01-01}, journal = {Journal of Solid State Chemistry}, volume = {179}, number = {11}, pages = {3550-3555}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0022459606003914 Close 37. Zatovsky, Igor; Terebilenko, Katherina; Slobodyanik, Nikolay; Baumer, Vyacheslav; Shishkin, Oleg K 2 Bi(PO 4 )(WO 4 ) with a layered anionic substructure (Journal Article) Acta Crystallographica Section E Structure Reports Online, 62 (9), pp. i193-i195, 2006 . ( Links | BibTeX ) @article{Zatovsky2006a, title = {K 2 Bi(PO 4 )(WO 4 ) with a layered anionic substructure}, author = {Zatovsky, Igor V. and Terebilenko, Katherina V. and Slobodyanik, Nikolay S. and Baumer, Vyacheslav N. and Shishkin, Oleg V.}, url = {http://scripts.iucr.org/cgi-bin/paper?S1600536806033265}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section E Structure Reports Online}, volume = {62}, number = {9}, pages = {i193-i195}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://scripts.iucr.org/cgi-bin/paper?S1600536806033265 Close 36. Zatovsky, Igor; Strutynska, Nataliya Yu.; Baumer, Vyacheslav; Slobodyanik, Nikolay; Shishkin, Oleg Caesium calcium cyclo -triphosphate, CsCaP 3 O 9 (Journal Article) Acta Crystallographica Section E Structure Reports Online, 62 (12), pp. i263-i265, 2006 . ( Links | BibTeX ) @article{Zatovsky2006, title = {Caesium calcium cyclo -triphosphate, CsCaP 3 O 9}, author = {Zatovsky, Igor V. and Strutynska, Nataliya Yu. and Baumer, Vyacheslav N. and Slobodyanik, Nikolay S. and Shishkin, Oleg V.}, url = {http://scripts.iucr.org/cgi-bin/paper?S160053680604832X}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section E Structure Reports Online}, volume = {62}, number = {12}, pages = {i263-i265}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://scripts.iucr.org/cgi-bin/paper?S160053680604832X Close 35. Tolkunov,; Vysotsky, Yu.; Gorban,; Shishkina,; Shishkin,; Dulenko, Reaction of 3-Arylaminobenzofuro-, 3-Arylaminobenzothieno-, and 3-Arylaminoindolo[2,3-c]pyrylium Salts with Nucleophilic Reagents. (Journal Article) ChemInform, 37 (9), 2006 . ( Links | BibTeX ) @article{Tolkunov2006, title = {Reaction of 3-Arylaminobenzofuro-, 3-Arylaminobenzothieno-, and 3-Arylaminoindolo[2,3-c]pyrylium Salts with Nucleophilic Reagents.}, author = {Tolkunov, V. S. and Vysotsky, Yu. B. and Gorban, O. A. and Shishkina, S. V. and Shishkin, O. V. and Dulenko, V. I.}, url = {http://doi.wiley.com/10.1002/chin.200609142}, year = {2006}, date = {2006-01-01}, journal = {ChemInform}, volume = {37}, number = {9}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/chin.200609142 Close 34. Shtamburg, Vasiliy; Shishkin, Oleg; Zubatyuk, Roman; Kravchenko, Svetlana; Tsygankov, Alexander; Mazepa, Alexander; Klots, Evgeny; Kostyanovsky, Remir N-Chloro-N-alkoxyureas: synthesis, structure and properties (Journal Article) Mendeleev Communications, 16 (6), pp. 323-325, 2006 . ( Links | BibTeX ) @article{Shtamburg2006, title = {N-Chloro-N-alkoxyureas: synthesis, structure and properties}, author = {Shtamburg, Vasiliy G. and Shishkin, Oleg V. and Zubatyuk, Roman I. and Kravchenko, Svetlana V. and Tsygankov, Alexander V. and Mazepa, Alexander V. and Klots, Evgeny A. and Kostyanovsky, Remir G.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0959943606701511}, year = {2006}, date = {2006-01-01}, journal = {Mendeleev Communications}, volume = {16}, number = {6}, pages = {323-325}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0959943606701511 Close 33. Shishkina, Svetlana; Shishkin, Oleg; Ukrainets, Igor; Bereznyakova, Natalya Ethyl 4-(2-amino-1-cyano-2-oxoethyl)-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxylate (Journal Article) Acta Crystallographica Section E Structure Reports Online, 62 (12), pp. o5386-o5387, 2006 . ( Links | BibTeX ) @article{Shishkina2006, title = {Ethyl 4-(2-amino-1-cyano-2-oxoethyl)-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxylate}, author = {Shishkina, Svetlana V. and Shishkin, Oleg V. and Ukrainets, Igor V. and Bereznyakova, Natalya L.}, url = {http://scripts.iucr.org/cgi-bin/paper?S1600536806045223}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section E Structure Reports Online}, volume = {62}, number = {12}, pages = {o5386-o5387}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://scripts.iucr.org/cgi-bin/paper?S1600536806045223 Close 32. Shishkin, Oleg; Palamarchuk, Gennady; Gorb, Leonid; Leszczynski, Jerzy Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study. (Journal Article) The journal of physical chemistry. B, 110 (9), pp. 4413-22, 2006 . ( Abstract | Links | BibTeX ) @article{Shishkin2006, title = {Intramolecular hydrogen bonds in canonical 2\'-deoxyribonucleotides: an atoms in molecules study.}, author = {Shishkin, Oleg V and Palamarchuk, Gennady V and Gorb, Leonid and Leszczynski, Jerzy}, url = {http://www.ncbi.nlm.nih.gov/pubmed/16509743}, year = {2006}, date = {2006-01-01}, journal = {The journal of physical chemistry. B}, volume = {110}, number = {9}, pages = {4413-22}, abstract = {The molecular structure and relative stability of different conformers of isolated canonical 2\'-deoxyribonucleotides thymidine-5\'-phosphate (pdT), 2-deoxycytidine-5\'-phosphate (pdC), 2-deoxyadenosine-5\'-phosphate (pdA), and 2\'-deoxyguanosine-5\'-phosphate (pdG) were calculated using the B3LYP/6-31++G(d,p) level of theory. The results of the calculations reveal that, for all nucleotides except pdG, conformers with a syn orientation of the base do not correspond to a minimum on the potential energy surface. In the case of pdA and pdC, conformers with an orthogonal orientation of the nucleobase are located instead, north/syn conformers. These conformers as well as syn conformers of pdG are stabilized by intramolecular N-H...O hydrogen bonds. Analysis of the electron density distribution within the atoms in molecules theory reveals the presence of numerous C-H...O hydrogen bonds in the nucleotides. However, a more detailed consideration of the properties of these bonds demonstrates that many of them should be considered as strong attractive electrostatic interactions rather than true hydrogen bonds. True hydrogen bonds are represented mainly by C6/ C8-H...O5\'/O-P in anti conformers and the N-H...O-P bonds in syn conformers. It is demonstrated that the values of ellipticity of the electron density at the bond critical point (BCP) and the distance between BCP and ring critical point are the most reliable indicators for determining the true intramolecular hydrogen bonds.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close The molecular structure and relative stability of different conformers of isolated canonical 2'-deoxyribonucleotides thymidine-5'-phosphate (pdT), 2-deoxycytidine-5'-phosphate (pdC), 2-deoxyadenosine-5'-phosphate (pdA), and 2'-deoxyguanosine-5'-phosphate (pdG) were calculated using the B3LYP/6-31++G(d,p) level of theory. The results of the calculations reveal that, for all nucleotides except pdG, conformers with a syn orientation of the base do not correspond to a minimum on the potential energy surface. In the case of pdA and pdC, conformers with an orthogonal orientation of the nucleobase are located instead, north/syn conformers. These conformers as well as syn conformers of pdG are stabilized by intramolecular N-H...O hydrogen bonds. Analysis of the electron density distribution within the atoms in molecules theory reveals the presence of numerous C-H...O hydrogen bonds in the nucleotides. However, a more detailed consideration of the properties of these bonds demonstrates that many of them should be considered as strong attractive electrostatic interactions rather than true hydrogen bonds. True hydrogen bonds are represented mainly by C6/ C8-H...O5'/O-P in anti conformers and the N-H...O-P bonds in syn conformers. It is demonstrated that the values of ellipticity of the electron density at the bond critical point (BCP) and the distance between BCP and ring critical point are the most reliable indicators for determining the true intramolecular hydrogen bonds. Close http://www.ncbi.nlm.nih.gov/pubmed/16509743 Close 31. Shishkin, Oleg; Zubatyuk, Roman; Shtamburg, Vasiliy; Tsygankov, Alexander; Klots, Evgeny; Mazepa, Alexander; Kostyanovsky, Remir Pyramidal amide nitrogen in N-acyloxy-N-alkoxyureas and N-acyloxy-N-alkoxycarbamates (Journal Article) Mendeleev Communications, 16 (4), pp. 222-223, 2006 . ( Links | BibTeX ) @article{Shishkin2006b, title = {Pyramidal amide nitrogen in N-acyloxy-N-alkoxyureas and N-acyloxy-N-alkoxycarbamates}, author = {Shishkin, Oleg V. and Zubatyuk, Roman I. and Shtamburg, Vasiliy G. and Tsygankov, Alexander V. and Klots, Evgeny A. and Mazepa, Alexander V. and Kostyanovsky, Remir G.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0959943606701043}, year = {2006}, date = {2006-01-01}, journal = {Mendeleev Communications}, volume = {16}, number = {4}, pages = {222-223}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0959943606701043 Close 30. Shishkin, Oleg; Omelchenko, Irina; Krasovska, Marina; Zubatyuk, Roman; Gorb, Leonid; Leszczynski, Jerzy Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity (Journal Article) Journal of Molecular Structure, 791 (1-3), pp. 158-164, 2006 . ( Links | BibTeX ) @article{Shishkin2006a, title = {Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity}, author = {Shishkin, Oleg V. and Omelchenko, Irina V. and Krasovska, Marina V. and Zubatyuk, Roman I. and Gorb, Leonid and Leszczynski, Jerzy}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0022286006000822}, year = {2006}, date = {2006-01-01}, journal = {Journal of Molecular Structure}, volume = {791}, number = {1-3}, pages = {158-164}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0022286006000822 Close 29. R.P.Yavetskiy,; E.F.Dolzhenkova,; A.V.Tolmachev,; S.V.Parkhоmenko, Thermostimulated luminescence of SrB4O7: Eu single crystals (Journal Article) Functional Materials, 13 , pp. 3-7, 2006 . ( BibTeX ) @article{R.P.Yavetskiy2006, title = {Thermostimulated luminescence of SrB4O7: Eu single crystals}, author = {R.P.Yavetskiy and E.F.Dolzhenkova and A.V.Tolmachev and S.V.Parkhоmenko}, year = {2006}, date = {2006-01-01}, journal = {Functional Materials}, volume = {13}, pages = {3-7}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 28. Ogorodnyk, Ivan; Zatovsky, Igor; Baumer, Vyacheslav; Slobodyanik, Nikolay; Shishkin, Oleg A disordered cerium(IV) phosphate with a tunnel structure, K4CeZr(PO4)4. (Journal Article) Acta crystallographica. Section C, Crystal structure communications, 62 (Pt 12), pp. i100-2, 2006 . ( Abstract | Links | BibTeX ) @article{Ogorodnyk2006b, title = {A disordered cerium(IV) phosphate with a tunnel structure, K4CeZr(PO4)4.}, author = {Ogorodnyk, Ivan V and Zatovsky, Igor V and Baumer, Vyacheslav N and Slobodyanik, Nikolay S and Shishkin, Oleg V}, url = {http://www.ncbi.nlm.nih.gov/pubmed/17148882}, year = {2006}, date = {2006-01-01}, journal = {Acta crystallographica. Section C, Crystal structure communications}, volume = {62}, number = {Pt 12}, pages = {i100-2}, abstract = {Tetrapotassium cerium(IV) zirconium tetrakis(monophosphate) crystallizes in the tetragonal system (space group I4(1)/amd). A complex disorder in K4CeZr(PO4)4 involves the mixing of Ce and Zr atoms on a single site with -4m2 symmetry and the splitting of P- and O-atom positions, equivalent to a rotation of the phosphate groups, to yield eight- and sixfold coordination environments around Ce and Zr, respectively. The K atoms are located in tunnels running parallel to the a and b axes.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close Tetrapotassium cerium(IV) zirconium tetrakis(monophosphate) crystallizes in the tetragonal system (space group I4(1)/amd). A complex disorder in K4CeZr(PO4)4 involves the mixing of Ce and Zr atoms on a single site with -4m2 symmetry and the splitting of P- and O-atom positions, equivalent to a rotation of the phosphate groups, to yield eight- and sixfold coordination environments around Ce and Zr, respectively. The K atoms are located in tunnels running parallel to the a and b axes. Close http://www.ncbi.nlm.nih.gov/pubmed/17148882 Close 27. Ogorodnyk, Ivan; Zatovsky, Igor; Slobodyanik, Nikolay; Baumer, Vyacheslav; Shishkin, Oleg Synthesis, structure and magnetic properties of new phosphates K2Mn0.5Ti1.5(PO4)3 and K2Co0.5Ti1.5(PO4)3 with the langbeinite structure (Journal Article) Journal of Solid State Chemistry, 179 (11), pp. 3461-3466, 2006 . ( Links | BibTeX ) @article{Ogorodnyk2006a, title = {Synthesis, structure and magnetic properties of new phosphates K2Mn0.5Ti1.5(PO4)3 and K2Co0.5Ti1.5(PO4)3 with the langbeinite structure}, author = {Ogorodnyk, Ivan V. and Zatovsky, Igor V. and Slobodyanik, Nikolay S. and Baumer, Vyacheslav N. and Shishkin, Oleg V.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0022459606004002}, year = {2006}, date = {2006-01-01}, journal = {Journal of Solid State Chemistry}, volume = {179}, number = {11}, pages = {3461-3466}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0022459606004002 Close 26. Ogorodnyk, Ivan; Zatovsky, Igor; Slobodyanik, Nikolay; Baumer, Vyacheslav; Shishkin, Oleg A crystal structure of mixed-metal dianionic phosphate Cs3.70Mg0.60Ti2.78(TiO)3(P2O7)4(PO4)2 (Journal Article) Journal of Solid State Chemistry, 179 (12), pp. 3681-3687, 2006 . ( Links | BibTeX ) @article{Ogorodnyk2006, title = {A crystal structure of mixed-metal dianionic phosphate Cs3.70Mg0.60Ti2.78(TiO)3(P2O7)4(PO4)2}, author = {Ogorodnyk, Ivan V. and Zatovsky, Igor V. and Slobodyanik, Nikolay S. and Baumer, Vyacheslav N. and Shishkin, Oleg V.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0022459606004518}, year = {2006}, date = {2006-01-01}, journal = {Journal of Solid State Chemistry}, volume = {179}, number = {12}, pages = {3681-3687}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0022459606004518 Close 25. Nesterova, Oksana; Petrusenko, Svitlana; Dyakonenko, Viktoria; Shishkin, Oleg; Linert, Wolfgang A three-dimensional framework of bis[tris(ethylenediamine)zinc] tetraiodocadmate diiodide assisted by N-H...I hydrogen bonds. (Journal Article) Acta crystallographica. Section C, Crystal structure communications, 62 (Pt 7), pp. m281-3, 2006 . ( Abstract | Links | BibTeX ) @article{Nesterova2006, title = {A three-dimensional framework of bis[tris(ethylenediamine)zinc] tetraiodocadmate diiodide assisted by N-H...I hydrogen bonds.}, author = {Nesterova, Oksana V and Petrusenko, Svitlana R and Dyakonenko, Viktoria V and Shishkin, Oleg V and Linert, Wolfgang}, url = {http://www.ncbi.nlm.nih.gov/pubmed/16823193}, year = {2006}, date = {2006-01-01}, journal = {Acta crystallographica. Section C, Crystal structure communications}, volume = {62}, number = {Pt 7}, pages = {m281-3}, abstract = {The title salt, [Zn(C(2)N(2)H(8))(3)](2)[CdI(4)]I(2), conventionally abbreviated [Zn(en)(3)](2)[CdI(4)]I(2), where en is ethylenediamine, contains discrete [Zn(en)(3)](2+) cations and [CdI(4)](2-) anions with distorted octahedral and nearly tetrahedral geometries, respectively, as well as uncoordinated I(-) ions. The cation and the free I(-) anion lie on twofold rotation axes and the [CdI(4)](2-) anion lies on a -4 axis in the space group I-42d. The structure exhibits numerous weak inter-ionic hydrogen bonds of two types, viz. N-H...I(-)(free ion) and N-H...I([CdI(4)](2-)), which support the resulting three-dimensional framework.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close The title salt, [Zn(C(2)N(2)H(8))(3)](2)[CdI(4)]I(2), conventionally abbreviated [Zn(en)(3)](2)[CdI(4)]I(2), where en is ethylenediamine, contains discrete [Zn(en)(3)](2+) cations and [CdI(4)](2-) anions with distorted octahedral and nearly tetrahedral geometries, respectively, as well as uncoordinated I(-) ions. The cation and the free I(-) anion lie on twofold rotation axes and the [CdI(4)](2-) anion lies on a -4 axis in the space group I-42d. The structure exhibits numerous weak inter-ionic hydrogen bonds of two types, viz. N-H...I(-)(free ion) and N-H...I([CdI(4)](2-)), which support the resulting three-dimensional framework. Close http://www.ncbi.nlm.nih.gov/pubmed/16823193 Close 24. Michalkova,; Martinez,; Zhikol,; Gorb,; Shishkin,; Leszczynska,; Leszczynski, Theoretical study of adsorption of sarin and soman on tetrahedral edge clay mineral fragments. (Journal Article) The journal of physical chemistry. B, 110 (42), pp. 21175-83, 2006 . ( Abstract | Links | BibTeX ) @article{Michalkova2006, title = {Theoretical study of adsorption of sarin and soman on tetrahedral edge clay mineral fragments.}, author = {Michalkova, A and Martinez, J and Zhikol, O A and Gorb, L and Shishkin, O V and Leszczynska, D and Leszczynski, J}, url = {http://www.ncbi.nlm.nih.gov/pubmed/17048942}, year = {2006}, date = {2006-01-01}, journal = {The journal of physical chemistry. B}, volume = {110}, number = {42}, pages = {21175-83}, abstract = {This study provides details of the structure and interactions of Sarin and Soman with edge tetrahedral fragments of clay minerals. The adsorption mechanism of Sarin and Soman on these mineral fragments containing the Si(4+) and Al(3+) central cations was investigated. The calculations were performed using the B3LYP and MP2 levels of theory in conjunction with the 6-31G(d) basis set. The studied systems were fully optimized. Optimized geometries, adsorption energies, and Gibbs free energies of Sarin and Soman adsorption complexes were computed. The number and strength of formed intermolecular interactions have been analyzed using the AIM theory. The charge of the systems and a termination of the mineral fragment are the main contributing factors on the formation of intermolecular interactions in the studied systems. In the neutral complexes, Sarin and Soman is physisorbed on these mineral fragments due to the formation of C-H...O, and O-H...O hydrogen bonds. The chemical bond is formed between a phosphorus atom of Sarin and Soman and an oxygen atom of the -2 charged clusters containing an Al(3+) central cation and -1 charged complex containing a Si(4+) central cation (chemisorption). Sarin and Soman interact mostly in the same way with the same terminated edge mineral fragments containing different central cations. However, the interaction energies of the complexes with an Al(3+) central cation are larger than these values for the Si(4+) complexes. The interaction enthalpies of all studied systems corrected for the basis set superposition error were found to be negative. However, on the basis of the Gibbs free energy values, only strongly interacting complexes containing a charged edge mineral fragment with an Al(3+) central cation are stable at room temperature. We can conclude that Sarin and Soman will be adsorbed preferably on this type of edge mineral surfaces. Moreover, on the basis of the character of these edge surfaces, a tetrahedral edge mineral fragment can provide effective centers for the dissociation.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close This study provides details of the structure and interactions of Sarin and Soman with edge tetrahedral fragments of clay minerals. The adsorption mechanism of Sarin and Soman on these mineral fragments containing the Si(4+) and Al(3+) central cations was investigated. The calculations were performed using the B3LYP and MP2 levels of theory in conjunction with the 6-31G(d) basis set. The studied systems were fully optimized. Optimized geometries, adsorption energies, and Gibbs free energies of Sarin and Soman adsorption complexes were computed. The number and strength of formed intermolecular interactions have been analyzed using the AIM theory. The charge of the systems and a termination of the mineral fragment are the main contributing factors on the formation of intermolecular interactions in the studied systems. In the neutral complexes, Sarin and Soman is physisorbed on these mineral fragments due to the formation of C-H...O, and O-H...O hydrogen bonds. The chemical bond is formed between a phosphorus atom of Sarin and Soman and an oxygen atom of the -2 charged clusters containing an Al(3+) central cation and -1 charged complex containing a Si(4+) central cation (chemisorption). Sarin and Soman interact mostly in the same way with the same terminated edge mineral fragments containing different central cations. However, the interaction energies of the complexes with an Al(3+) central cation are larger than these values for the Si(4+) complexes. The interaction enthalpies of all studied systems corrected for the basis set superposition error were found to be negative. However, on the basis of the Gibbs free energy values, only strongly interacting complexes containing a charged edge mineral fragment with an Al(3+) central cation are stable at room temperature. We can conclude that Sarin and Soman will be adsorbed preferably on this type of edge mineral surfaces. Moreover, on the basis of the character of these edge surfaces, a tetrahedral edge mineral fragment can provide effective centers for the dissociation. Close http://www.ncbi.nlm.nih.gov/pubmed/17048942 Close 23. Luzanov,; Prezhdo, Hole-particle characterization of coupled-cluster singles and doubles and related models. (Journal Article) The Journal of chemical physics, 125 (15), pp. 154106, 2006 . ( Abstract | Links | BibTeX ) @article{Luzanov2006, title = {Hole-particle characterization of coupled-cluster singles and doubles and related models.}, author = {Luzanov, A V and Prezhdo, O V}, url = {http://www.ncbi.nlm.nih.gov/pubmed/17059238}, year = {2006}, date = {2006-01-01}, journal = {The Journal of chemical physics}, volume = {125}, number = {15}, pages = {154106}, abstract = {The hole-particle analysis introduced in the paper [J. Chem. Phys. 124, 224109 (2006)] is fully described and extended for coupled-cluster models of practical importance. Based on operator renormalization of the conventional amplitudes t(ai) and t(ab,ij), we present a simplified method for estimating the hole-particle density matrices for coupled-cluster singles and doubles (CCSD). With this procedure we convert the first-order density matrix of the configuration interaction (CI) singles and doubles (CISD) model, which lacks size consistency, into an approximately size-consistent expression. This permits us to correctly estimate specific indices for CCSD, including the hole and particle occupation numbers for each atom, the total occupation of holes/particles, and the entropylike measure for effective unpaired geminals. Our calculations for simple diatomic and triatomic systems indicate reasonable agreement with the full CI values. For CCSD and CISD we derive special types of two-center indices, which are similar to the charge transfer analysis of excited states previously given within the CIS model. These new quantities, termed charge transfer correlation indices, reveal the concealed effects of atomic influence on electronic redistribution due to electron correlation.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close The hole-particle analysis introduced in the paper [J. Chem. Phys. 124, 224109 (2006)] is fully described and extended for coupled-cluster models of practical importance. Based on operator renormalization of the conventional amplitudes t(ai) and t(ab,ij), we present a simplified method for estimating the hole-particle density matrices for coupled-cluster singles and doubles (CCSD). With this procedure we convert the first-order density matrix of the configuration interaction (CI) singles and doubles (CISD) model, which lacks size consistency, into an approximately size-consistent expression. This permits us to correctly estimate specific indices for CCSD, including the hole and particle occupation numbers for each atom, the total occupation of holes/particles, and the entropylike measure for effective unpaired geminals. Our calculations for simple diatomic and triatomic systems indicate reasonable agreement with the full CI values. For CCSD and CISD we derive special types of two-center indices, which are similar to the charge transfer analysis of excited states previously given within the CIS model. These new quantities, termed charge transfer correlation indices, reveal the concealed effects of atomic influence on electronic redistribution due to electron correlation. Close http://www.ncbi.nlm.nih.gov/pubmed/17059238 Close 22. Luzanov,; Prezhdo, Analysis of multiconfigurational wave functions in terms of hole-particle distributions. (Journal Article) The Journal of chemical physics, 124 (22), pp. 224109, 2006 . ( Abstract | Links | BibTeX ) @article{Luzanov2006a, title = {Analysis of multiconfigurational wave functions in terms of hole-particle distributions.}, author = {Luzanov, A V and Prezhdo, O V}, url = {http://www.ncbi.nlm.nih.gov/pubmed/16784265}, year = {2006}, date = {2006-01-01}, journal = {The Journal of chemical physics}, volume = {124}, number = {22}, pages = {224109}, abstract = {A detailed study of hole-particle distributions in many-electron molecular systems is presented, based on a representation of the high-order density matrices obtained by an operator technique reminiscent of Bogolyubov's quantum statistical operator theory. A rigorous definition of density matrices of arbitrary order is given for a composite system of holes and particles. Particular attention is focused on the description of mixed hole-particle distributions. The main results are given as the functionals of excitation operators (generators) that are used in the conventional configuration interaction (CI) and coupled cluster (CC) theories. Local atomic occupation numbers for holes and particles are introduced to provide a measure of the participation of specific atoms in the electron correlation processes. The corresponding total occupations-as well as the hole-hole, particle-particle, and hole-particle mean distances-provide a useful and physically intuitive description of electron correlation. Suitable computational schemes for numerical evaluation of the above characteristics within full CI and typical CC approaches are presented. The insights one can gain with the developed approach into the peculiarities and nuances of the hole-particle picture in typical electronic processes such as excitation and molecular dissociation are illustrated with specific computations on small molecules and closed-shell atoms.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close A detailed study of hole-particle distributions in many-electron molecular systems is presented, based on a representation of the high-order density matrices obtained by an operator technique reminiscent of Bogolyubov's quantum statistical operator theory. A rigorous definition of density matrices of arbitrary order is given for a composite system of holes and particles. Particular attention is focused on the description of mixed hole-particle distributions. The main results are given as the functionals of excitation operators (generators) that are used in the conventional configuration interaction (CI) and coupled cluster (CC) theories. Local atomic occupation numbers for holes and particles are introduced to provide a measure of the participation of specific atoms in the electron correlation processes. The corresponding total occupations-as well as the hole-hole, particle-particle, and hole-particle mean distances-provide a useful and physically intuitive description of electron correlation. Suitable computational schemes for numerical evaluation of the above characteristics within full CI and typical CC approaches are presented. The insights one can gain with the developed approach into the peculiarities and nuances of the hole-particle picture in typical electronic processes such as excitation and molecular dissociation are illustrated with specific computations on small molecules and closed-shell atoms. Close http://www.ncbi.nlm.nih.gov/pubmed/16784265 Close 21. Lukyanenko, Nikolay; Lyapunov, Alexander Yu.; Kirichenko, Tatiana; Zubatyuk, Roman; Shishkin, Oleg Self-assembly of a [2]catenane incorporating a fluorenonophane-containing azobenzene moiety (Journal Article) Mendeleev Communications, 16 (3), pp. 143-145, 2006 . ( Links | BibTeX ) @article{Lukyanenko2006, title = {Self-assembly of a [2]catenane incorporating a fluorenonophane-containing azobenzene moiety}, author = {Lukyanenko, Nikolay G. and Lyapunov, Alexander Yu. and Kirichenko, Tatiana I. and Zubatyuk, Roman I. and Shishkin, Oleg V.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0959943606700669}, year = {2006}, date = {2006-01-01}, journal = {Mendeleev Communications}, volume = {16}, number = {3}, pages = {143-145}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0959943606700669 Close 20. Lipson, Victoria; Desenko, Sergey; Shishkin, Oleg Heterocyclization of 6-hydroxyimino-6,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidines into 1,2,4-triazolo[1,5-a]pyrimido[5,4-b]- and -[5,6-b]indoles (Journal Article) Mendeleev Communications, 16 (5), pp. 280-282, 2006 . ( Links | BibTeX ) @article{Lipson2006, title = {Heterocyclization of 6-hydroxyimino-6,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidines into 1,2,4-triazolo[1,5-a]pyrimido[5,4-b]- and -[5,6-b]indoles}, author = {Lipson, Victoria V. and Desenko, Sergey M. and Shishkin, Oleg V.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0959943606701328}, year = {2006}, date = {2006-01-01}, journal = {Mendeleev Communications}, volume = {16}, number = {5}, pages = {280-282}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0959943606701328 Close 19. Lipson,; Shirobokova,; Shishkin,; Shishkina, Synthesis of Partially Hydrogenated Pyrazolo[3,4-b]quinolinones by Condensation of 3-Amino-5-methylpyrazole with Aromatic Aldehydes and Dimedone. (Journal Article) ChemInform, 37 (51), 2006 . ( Links | BibTeX ) @article{Lipson2006a, title = {Synthesis of Partially Hydrogenated Pyrazolo[3,4-b]quinolinones by Condensation of 3-Amino-5-methylpyrazole with Aromatic Aldehydes and Dimedone.}, author = {Lipson, V. V. and Shirobokova, M. G. and Shishkin, O. V. and Shishkina, S. V.}, url = {http://doi.wiley.com/10.1002/chin.200651144}, year = {2006}, date = {2006-01-01}, journal = {ChemInform}, volume = {37}, number = {51}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/chin.200651144 Close 18. Lipson,; Desenko,; Shirobokova,; Shishkin,; Shishkina, Heterocyclizations of 5-Methylpyrazol-3-amine with Unsaturated Arylaliphatic Carboxylic Acid Derivatives (Journal Article) ChemInform, 37 (51), 2006 . ( Links | BibTeX ) @article{Lipson2006b, title = {Heterocyclizations of 5-Methylpyrazol-3-amine with Unsaturated Arylaliphatic Carboxylic Acid Derivatives}, author = {Lipson, V. V. and Desenko, S. M. and Shirobokova, M. G. and Shishkin, O. V. and Shishkina, S. V.}, url = {http://doi.wiley.com/10.1002/chin.200651145}, year = {2006}, date = {2006-01-01}, journal = {ChemInform}, volume = {37}, number = {51}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/chin.200651145 Close 17. Lipson,; Desenko,; Ignatenko,; Shishkin,; Shishkina, Synthesis and Chemical Transformations of Partially Hydrogenated [1,2,4]Triazolo[5,1-b]quinazolines. (Journal Article) ChemInform, 37 (48), 2006 . ( Links | BibTeX ) @article{Lipson2006c, title = {Synthesis and Chemical Transformations of Partially Hydrogenated [1,2,4]Triazolo[5,1-b]quinazolines.}, author = {Lipson, V. V. and Desenko, S. M. and Ignatenko, I. V. and Shishkin, O. V. and Shishkina, S. V.}, url = {http://doi.wiley.com/10.1002/chin.200648161}, year = {2006}, date = {2006-01-01}, journal = {ChemInform}, volume = {37}, number = {48}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/chin.200648161 Close 16. Levchenko,; Lyashchenko,; Baumer,; Evdokimova,; Filippov,; Paderno, Yu.; Shitsevalova, Preparation and some properties of ScB2 single crystals (Journal Article) Journal of Solid State Chemistry, 179 (9), pp. 2949-2953, 2006 . ( Links | BibTeX ) @article{Levchenko2006, title = {Preparation and some properties of ScB2 single crystals}, author = {Levchenko, G. and Lyashchenko, A. and Baumer, V. and Evdokimova, A. and Filippov, V. and Paderno, Yu. and Shitsevalova, N.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0022459606003112}, year = {2006}, date = {2006-01-01}, journal = {Journal of Solid State Chemistry}, volume = {179}, number = {9}, pages = {2949-2953}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0022459606003112 Close 15. Kowalczyk,; Wrotek,; Dziawa,; Osinniy, Interlayer Exchange Coupling in Semiconductor EuS – PbS Ferromagnetic Wedge Multilayers (Journal Article) ACTA PHYSICA POLONICA A, 110 (2), pp. 225-231, 2006 . ( BibTeX ) @article{Kowalczyk2006, title = {Interlayer Exchange Coupling in Semiconductor EuS – PbS Ferromagnetic Wedge Multilayers}, author = {Kowalczyk, L and Wrotek, S and Dziawa, P and Osinniy, V}, year = {2006}, date = {2006-01-01}, journal = {ACTA PHYSICA POLONICA A}, volume = {110}, number = {2}, pages = {225-231}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close 14. Kotlyar, Sergei; Shishkina, Svetlana; Shishkin, Oleg; Pluzhnik-Gladyr, Sergei; Kiriyak, Andrey; Chuprin, Gennady; Kamalov, Gerbert Bis($mu$-18-nitro-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine)bis[(chlorochromato)potassium] (Journal Article) Acta Crystallographica Section E Structure Reports Online, 62 (8), pp. m1988-m1989, 2006 . ( Links | BibTeX ) @article{Kotlyar2006c, title = {Bis($mu$-18-nitro-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine)bis[(chlorochromato)potassium]}, author = {Kotlyar, Sergei A. and Shishkina, Svetlana V. and Shishkin, Oleg V. and Pluzhnik-Gladyr, Sergei M. and Kiriyak, Andrey V. and Chuprin, Gennady N. and Kamalov, Gerbert L.}, url = {http://scripts.iucr.org/cgi-bin/paper?S1600536806026511}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section E Structure Reports Online}, volume = {62}, number = {8}, pages = {m1988-m1989}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://scripts.iucr.org/cgi-bin/paper?S1600536806026511 Close 13. Kotlyar, Sergei; Shishkina, Svetlana; Shishkin, Oleg; Pluzhnik-Gladyr, Sergei; Kiriyak, Andrey; Chuprin, Gennady; Kamalov, Gerbert (4-Bromobenzo-18-crown-6)potassium chlorochromate (Journal Article) Acta Crystallographica Section E Structure Reports Online, 62 (1), pp. m120-m122, 2006 . ( Links | BibTeX ) @article{Kotlyar2006, title = {(4-Bromobenzo-18-crown-6)potassium chlorochromate}, author = {Kotlyar, Sergei A. and Shishkina, Svetlana V. and Shishkin, Oleg V. and Pluzhnik-Gladyr, Sergei M. and Kiriyak, Andrey V. and Chuprin, Gennady N. and Kamalov, Gerbert L.}, url = {http://scripts.iucr.org/cgi-bin/paper?S1600536805039796}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section E Structure Reports Online}, volume = {62}, number = {1}, pages = {m120-m122}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://scripts.iucr.org/cgi-bin/paper?S1600536805039796 Close 12. Kotlyar,; Zubatyuk,; Shishkin,; Kiriyak,; Pluzhnik-Gladyr,; Kamalov, (Benzo-18-crown-6)potassium chlorochromate(VI) (Journal Article) Acta Crystallographica Section E Structure Reports Online, 62 (8), pp. m1790-m1792, 2006 . ( Links | BibTeX ) @article{Kotlyar2006a, title = {(Benzo-18-crown-6)potassium chlorochromate(VI)}, author = {Kotlyar, S. A. and Zubatyuk, R. I. and Shishkin, O. V. and Kiriyak, A. V. and Pluzhnik-Gladyr, S. M. and Kamalov, G. L}, url = {http://scripts.iucr.org/cgi-bin/paper?S1600536806025360}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section E Structure Reports Online}, volume = {62}, number = {8}, pages = {m1790-m1792}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://scripts.iucr.org/cgi-bin/paper?S1600536806025360 Close 11. Konovalova, Irina; Shishkina, Svetlana; Shishkin, Oleg; Lipson, Victoria; Gubarevich,; Kustova,; Boiko, N -(2-Hydroxyphenyl)- N ′-phenethylsuccinamide (Journal Article) Acta Crystallographica Section E Structure Reports Online, 62 (12), pp. o5475-o5476, 2006 . ( Links | BibTeX ) @article{Konovalova2006, title = {N -(2-Hydroxyphenyl)- N ′-phenethylsuccinamide}, author = {Konovalova, Irina S. and Shishkina, Svetlana V. and Shishkin, Oleg V. and Lipson, Victoria V. and Gubarevich, I. G. and Kustova, S. P. and Boiko, M. A.}, url = {http://scripts.iucr.org/cgi-bin/paper?S1600536806046010}, year = {2006}, date = {2006-01-01}, journal = {Acta Crystallographica Section E Structure Reports Online}, volume = {62}, number = {12}, pages = {o5475-o5476}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://scripts.iucr.org/cgi-bin/paper?S1600536806046010 Close 10. Kolos,; Paponov,; Orlov,; Lvovskaya,; Doroshenko,; Shishkin, Derivatives of $Delta$2-pyrazoline-products of 1,5-diaminotetrazole interaction with chalcone: Molecular structure and spectral properties (Journal Article) Journal of Molecular Structure, 785 (1-3), pp. 114-122, 2006 . ( Links | BibTeX ) @article{Kolos2006a, title = {Derivatives of $Delta$2-pyrazoline-products of 1,5-diaminotetrazole interaction with chalcone: Molecular structure and spectral properties}, author = {Kolos, N.N. and Paponov, B.V. and Orlov, V.D. and Lvovskaya, M.I. and Doroshenko, A.O. and Shishkin, O.V.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0022286005007088}, year = {2006}, date = {2006-01-01}, journal = {Journal of Molecular Structure}, volume = {785}, number = {1-3}, pages = {114-122}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0022286005007088 Close 9. Kolos,; Paponov,; Shishkin,; Orlov, Crystal and Molecular Structure of 2,4-Dimethylthieno[3,4-b]-1,5-diazepinium Chloride. (Journal Article) ChemInform, 37 (2), 2006 . ( Links | BibTeX ) @article{Kolos2006, title = {Crystal and Molecular Structure of 2,4-Dimethylthieno[3,4-b]-1,5-diazepinium Chloride.}, author = {Kolos, N. N. and Paponov, B. V. and Shishkin, O. V. and Orlov, V. D.}, url = {http://doi.wiley.com/10.1002/chin.200602181}, year = {2006}, date = {2006-01-01}, journal = {ChemInform}, volume = {37}, number = {2}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/chin.200602181 Close 8. Hordiyenko, Olha; Biitseva, Angelina; Kornilov, Mikhail Yu.; Brosse, Nicolas; Hocquet, Alexandre; Jamart-Gr'{e}goire, Brigitte; Shishkin, Oleg; Zubatyuk, Roman N′-(3-Amino-1H-isoindol-1-ylidene)-R-carbohydrazides and Their Amide-Type Isomerism (Journal Article) European Journal of Organic Chemistry, 2006 (12), pp. 2833-2842, 2006 . ( Links | BibTeX ) @article{Hordiyenko2006, title = {N′-(3-Amino-1H-isoindol-1-ylidene)-R-carbohydrazides and Their Amide-Type Isomerism}, author = {Hordiyenko, Olha V. and Biitseva, Angelina V. and Kornilov, Mikhail Yu. and Brosse, Nicolas and Hocquet, Alexandre and Jamart-Gr'{e}goire, Brigitte and Shishkin, Oleg V. and Zubatyuk, Roman I.}, url = {http://doi.wiley.com/10.1002/ejoc.200600063}, year = {2006}, date = {2006-01-01}, journal = {European Journal of Organic Chemistry}, volume = {2006}, number = {12}, pages = {2833-2842}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/ejoc.200600063 Close 7. Grygorenko, Oleksandr; Artamonov, Oleksiy; Palamarchuk, Gennady; Zubatyuk, Roman; Shishkin, Oleg; Komarov, Igor Stereoselective synthesis of 2,4-methanoproline homologues (Journal Article) Tetrahedron: Asymmetry, 17 (2), pp. 252-258, 2006 . ( Links | BibTeX ) @article{Grygorenko2006, title = {Stereoselective synthesis of 2,4-methanoproline homologues}, author = {Grygorenko, Oleksandr O. and Artamonov, Oleksiy S. and Palamarchuk, Gennady V. and Zubatyuk, Roman I. and Shishkin, Oleg V. and Komarov, Igor V.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0957416605009894}, year = {2006}, date = {2006-01-01}, journal = {Tetrahedron: Asymmetry}, volume = {17}, number = {2}, pages = {252-258}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0957416605009894 Close 6. Fedorov,; Lebedinsky,; Zelenskaya, Scintillation efficiency, structure and spatial resolution of CsI(Tl) layers (Journal Article) Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 564 (1), pp. 328-331, 2006 . ( Links | BibTeX ) @article{Fedorov2006, title = {Scintillation efficiency, structure and spatial resolution of CsI(Tl) layers}, author = {Fedorov, A. and Lebedinsky, A. and Zelenskaya, O.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0168900206006735}, year = {2006}, date = {2006-01-01}, journal = {Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment}, volume = {564}, number = {1}, pages = {328-331}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0168900206006735 Close 5. Desenko, Sergey; Gladkov, Evgeny; Shishkina, Svetlana; Shishkin, Oleg; Komykhov, Sergey; Orlov, Valery; Meier, Herbert Synthesis and tautomerization of 6,7-dihydro-(1,2,3)-triazolo[1,5- a ]pyrimidines (Journal Article) Journal of Heterocyclic Chemistry, 43 (6), pp. 1563-1567, 2006 . ( Links | BibTeX ) @article{Desenko2006, title = {Synthesis and tautomerization of 6,7-dihydro-(1,2,3)-triazolo[1,5- a ]pyrimidines}, author = {Desenko, Sergey M. and Gladkov, Evgeny S. and Shishkina, Svetlana V. and Shishkin, Oleg V. and Komykhov, Sergey A. and Orlov, Valery D. and Meier, Herbert}, url = {http://doi.wiley.com/10.1002/jhet.5570430620}, year = {2006}, date = {2006-01-01}, journal = {Journal of Heterocyclic Chemistry}, volume = {43}, number = {6}, pages = {1563-1567}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/jhet.5570430620 Close 4. Chernyshev,; Kosov,; Gladkov,; Shishkina,; Taranushich,; Desenko,; Shishkin, Reaction of Thiosemicarbazide with N-Cyanoguanidine: Synthesis of 3,5-Diamino-1-thiocarbamoyl- and 3,5-Diamino-1-thiazol-2-yl-1,2,4-triazoles. (Journal Article) ChemInform, 37 (47), 2006 . ( Links | BibTeX ) @article{Chernyshev2006, title = {Reaction of Thiosemicarbazide with N-Cyanoguanidine: Synthesis of 3,5-Diamino-1-thiocarbamoyl- and 3,5-Diamino-1-thiazol-2-yl-1,2,4-triazoles.}, author = {Chernyshev, V. M. and Kosov, A. E. and Gladkov, E. S. and Shishkina, S. V. and Taranushich, V. A. and Desenko, S. M. and Shishkin, O. V.}, url = {http://doi.wiley.com/10.1002/chin.200647142}, year = {2006}, date = {2006-01-01}, journal = {ChemInform}, volume = {37}, number = {47}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://doi.wiley.com/10.1002/chin.200647142 Close 3. Chebanov, Valentin; Muravyova, Elena; Desenko, Sergey; Musatov, Vladimir; Knyazeva, Irina; Shishkina, Svetlana; Shishkin, Oleg; Kappe, Oliver Microwave-assisted three-component synthesis of 7-aryl-2-alkylthio-4,7-dihydro-1,2,4-triazolo[1,5-a]-pyrimidine-6-carboxamides and their selective reduction. (Journal Article) Journal of combinatorial chemistry, 8 (3), pp. 427-34, 2006 . ( Abstract | Links | BibTeX ) @article{Chebanov2006, title = {Microwave-assisted three-component synthesis of 7-aryl-2-alkylthio-4,7-dihydro-1,2,4-triazolo[1,5-a]-pyrimidine-6-carboxamides and their selective reduction.}, author = {Chebanov, Valentin A and Muravyova, Elena A and Desenko, Sergey M and Musatov, Vladimir I and Knyazeva, Irina V and Shishkina, Svetlana V and Shishkin, Oleg V and Kappe, C Oliver}, url = {http://www.ncbi.nlm.nih.gov/pubmed/16677013}, year = {2006}, date = {2006-01-01}, journal = {Journal of combinatorial chemistry}, volume = {8}, number = {3}, pages = {427-34}, abstract = {Multicomponent reactions (MCRs) and microwave-assisted organic synthesis (MAOS) have been used as key methods for the synthesis of fused dihydropyrimidine derivatives. The three-component condensation of 3-amino-5-alkylthio-1,2,4-triazoles with aromatic aldehydes and acetoacetamides under microwave irradiation was developed as a rapid and efficient solution-phase method for the high-yielding preparation of 7-aryl-2-alkylthio-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxamide libraries. In addition, the selective reduction of the formed dihydrotriazolopyrimidines to trans-trans-2-alkylthio-7-aryl-4,5,6,7-tetrahydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxamides was established. The described synthetic protocols provide rapid access to novel and diversely substituted dihydroazolopyrimidine libraries.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close Multicomponent reactions (MCRs) and microwave-assisted organic synthesis (MAOS) have been used as key methods for the synthesis of fused dihydropyrimidine derivatives. The three-component condensation of 3-amino-5-alkylthio-1,2,4-triazoles with aromatic aldehydes and acetoacetamides under microwave irradiation was developed as a rapid and efficient solution-phase method for the high-yielding preparation of 7-aryl-2-alkylthio-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxamide libraries. In addition, the selective reduction of the formed dihydrotriazolopyrimidines to trans-trans-2-alkylthio-7-aryl-4,5,6,7-tetrahydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxamides was established. The described synthetic protocols provide rapid access to novel and diversely substituted dihydroazolopyrimidine libraries. Close http://www.ncbi.nlm.nih.gov/pubmed/16677013 Close 2. Boyko, Vyacheslav; Shivanyuk, Alexander; Pyrozhenko, Volodymyr; Zubatyuk, Roman; Shishkin, Oleg; Kalchenko, Vitaly A stereoselective synthesis of asymmetrically substituted calix[4]arenecarbamates (Journal Article) Tetrahedron Letters, 47 (44), pp. 7775-7778, 2006 . ( Links | BibTeX ) @article{Boyko2006, title = {A stereoselective synthesis of asymmetrically substituted calix[4]arenecarbamates}, author = {Boyko, Vyacheslav I. and Shivanyuk, Alexander and Pyrozhenko, Volodymyr V. and Zubatyuk, Roman I. and Shishkin, Oleg V. and Kalchenko, Vitaly I.}, url = {http://linkinghub.elsevier.com/retrieve/pii/S0040403906017138}, year = {2006}, date = {2006-01-01}, journal = {Tetrahedron Letters}, volume = {47}, number = {44}, pages = {7775-7778}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close http://linkinghub.elsevier.com/retrieve/pii/S0040403906017138 Close 1. Babaryk, Artem; Zatovsky, Igor; Baumer, Vyacheslav; Slobodyanik, Nikolay; Shishkin, Oleg Centrosymmetric aliovalent KTP isomorphs KM(III)0.5Nb0.5OPO4 (M = Cr and Fe). (Journal Article) Acta crystallographica. Section C, Crystal structure communications, 62 (Pt 11), pp. i91-3, 2006 . ( Abstract | Links | BibTeX ) @article{Babaryk2006, title = {Centrosymmetric aliovalent KTP isomorphs KM(III)0.5Nb0.5OPO4 (M = Cr and Fe).}, author = {Babaryk, Artem A and Zatovsky, Igor V and Baumer, Vyacheslav N and Slobodyanik, Nikolay S and Shishkin, Oleg V}, url = {http://www.ncbi.nlm.nih.gov/pubmed/17088608}, year = {2006}, date = {2006-01-01}, journal = {Acta crystallographica. Section C, Crystal structure communications}, volume = {62}, number = {Pt 11}, pages = {i91-3}, abstract = {Aliovalent KTP isomorphic compounds potassium chromium niobium oxide phosphate, KCr0.5Nb0.5OPO4, and potassium iron niobium oxide phosphate, KFe0.5Nb0.5OPO4, exhibit structures that differ from that of the non-centrosymmetric KTiOPO4. There are two crystallographically independent octahedral sites, M1 and M2, statistically occupied by Nb and Cr (or Fe) atoms. The M1O6 and M2O6 octahedra are connected alternately to form a chain with a cis-trans arrangement. The Nb atoms prefer the M2 sites arranged in a cis-like configuration. Each PO4 tetrahedon has the P atom on a twofold axis. Site-splitting at the K-atom position is observed in both compounds. In the isomorphous structures, one Nb atom lies on an inversion centre and the other on a twofold axis. Similarly with the pairs of Fe/Cr sites, one is on an inversion centre and the other on a twofold axis.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close Aliovalent KTP isomorphic compounds potassium chromium niobium oxide phosphate, KCr0.5Nb0.5OPO4, and potassium iron niobium oxide phosphate, KFe0.5Nb0.5OPO4, exhibit structures that differ from that of the non-centrosymmetric KTiOPO4. There are two crystallographically independent octahedral sites, M1 and M2, statistically occupied by Nb and Cr (or Fe) atoms. The M1O6 and M2O6 octahedra are connected alternately to form a chain with a cis-trans arrangement. The Nb atoms prefer the M2 sites arranged in a cis-like configuration. Each PO4 tetrahedon has the P atom on a twofold axis. Site-splitting at the K-atom position is observed in both compounds. In the isomorphous structures, one Nb atom lies on an inversion centre and the other on a twofold axis. Similarly with the pairs of Fe/Cr sites, one is on an inversion centre and the other on a twofold axis. Close http://www.ncbi.nlm.nih.gov/pubmed/17088608 Close This entry was posted in 2006 by admin . Bookmark the permalink . Leave a Reply Cancel reply You must be logged in to post a comment. Useful Links An Information Portal to Biological Macromolecular Structures The Cambridge Crystallographic Data Centre DDSQC Department Devision Center for Collective Application of Scientific Equipment "Molecular and Crystalline Composition of Materials" Ukraine-American Laboratory of Computational Chemistry Proudly powered by WordPress