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All-trans- and t,T,t,C,t,T,t-deca-1,3,5,7,9-pentaenes: Ab initio structures, vibrational analyses, and some regularities in the series of related moleculesстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Panchenko Y.N., De Mare G.R., Aroca R., Bock C.W.
- Журнал: Structural Chemistry
- Том: 11
- Номер: 2-3
- Год издания: 2000
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- Первая страница: 121
- Последняя страница: 140
- Аннотация: Total geometry optimization and calculation of the force constants for all-trans- and t,T,t,C,t,T,t-deca-1,3,5,7,9-pentaene were carried out at the ab initio, HF/6-31G level. The HF/6-31G//HF/6-31G force fields were modified using empirical scale factors transferred from trans-buta-1,3-diene augmented by an additional scale factor for the central formal carbon-carbon double bond coordinates (determined previously for all-trans-hexa-1,3,5-triene). The total number of scale factors was seven. The vibrational problems for both decapentaenes were solved using the respective scaled HF/6-31G//HF/6-31G force field. Infrared intensities and Raman activities were calculated from the unsealed HF/6-31G//HF/6-31G force fields. Complete assignment of all the fundamental vibrational frequencies is given. Geometrical parameters, vibrational frequencies and force constants are compared with the corresponding values of buta-1,3-diene, hexa-1,3,5-triene and octa-1,3,5,7-tetraene. Regularities in the properties of this molecular series are discussed. Special attention is given to the possibility of using the vibrational spectra for detection of distortions from the regular tuans structure of these oligoenes.
- Добавил в систему: Панченко Юрий Николаевич