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OCTA-1,3,5,7-TETRAENE - ABINITIO GEOMETRIES AND VIBRATIONAL-SPECTRA OF SOME STABLE STRUCTURESстатья
Информация о цитировании статьи получена из
Scopus,
Web of Science
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., Bock C.W.
- Журнал: Structural Chemistry
- Том: 3
- Номер: 1
- Год издания: 1992
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- Первая страница: 27
- Последняя страница: 35
- Аннотация: Complete geometry optimizations of trans, Trans, trans, Trans, trans-, gauche, Trans, trans, Trans, trans-, trans, Trans, trans, Cis, trans-, and gauche, Trans, trans, Cis, trans-octa- 1,3,5,7-tetraenes were carried out at the RHF/6-31 G level. Characteristic changes in the geometry are found in going f rom the planar conformers of octatetraene to the corresponding higher-energy stable forms. The harmonic force constants were computed for the above conformers at the RHF/6-31 G//RHF/6-31 G level using analytical second derivatives. The computed force fields of these four molecules were then corrected using empirical scale factors transferred from trans-buta-1,3-diene. To account for the vibronic coupling effect, which may be a characteristic of oligoenes, a special scale factor was introduced for the two internal coordinates which correspond to stretching the central C=C double bonds. A complete assignment of the experimental spectra of t, T, t, T, t-octatetraene is also given.
- Добавил в систему: Панченко Юрий Николаевич