Вид документа : Статья из журнала Шифр издания : 54/C 45 Автор(ы) : Ivshina N. N., Bartashevich E. V., Potemkin V. A., Grishina M. A., Ishmetova R. I., Rusinov G. L., Latosh N. I., Slepukhin P. A., Charushin V. N. Заглавие : Changes in the vibrational characteristics of substituted 1,2,4,5-tetrazines after complexation with 1,2,3-benzotriazole: A theoretical study [Electronic resource] Место публикации : Journal of Structural Chemistry. - 2009. - Vol. 50, № 6. - С. 1053-1058 Систем. требования: http://www.springerlink.com/content/ag50570h40011132/fulltext.pdf Примечания : 2.11.2011 г. ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Аннотация: The complexation of 3,6-substituted 1,2,4,5-tetrazines with benzotriazole was studied theoretically based on the vibrational spectra. For model complexes, the energy was minimized by the geometrical parameters, and the spectral characteristics were calculated by the PM3 method. The shift of the bond vibration frequencies of the atoms involved in complexation after the formation of different various intermolecular contacts was determined. This made it possible to determine the type of intermolecular interaction and suggest the structures of the complexes Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Ivshina, N. N.; Bartashevich, E. V.; Potemkin, V. A.; Grishina, M. A.; Ishmetova, R. I.; Ишметова Рашида Иршотовна; Rusinov, G. L.; Русинов Геннадий Леонидович; Latosh, N. I.; Латош Николай Иванович; Slepukhin, P. A.; Charushin, V. N.