|
ИСТИНА |
Войти в систему Регистрация |
ИПМех РАН |
||
Ab initio study of the structured and conformations of 2-fluoroethanal in the ground and lowest excited electronic statesстатья
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: Bataev V.A., Abramenkov A.V., Godunov I.A.
- Журнал: Russian Chemical Bulletin
- Том: 50
- Номер: 6
- Год издания: 2001
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 945
- Последняя страница: 951
- DOI: 10.1023/A:1011336328173
- Аннотация: Батаев В.А., Абраменков А.В., Годунов И.А. Неэмпирическое исследование строения и конформаций 2-фторэтаналя в основном и низших возбужденных электронных состояниях. Известия РАН, сер. хим., 2001, № 6, с. 906-912. The structure of the conformationally flexible 2-fluoroethanal molecule (CH2FCHO, FE) in the ground (S0) and lowest excited triplet (T1) and singlet (S1) electronic states was investigated by ab initio quantum-chemical methods. The FE molecule in the S0 state was found to exist as two conformers, viz., as cis (the F—C—C—O angle is 0°) and trans (the F—C—C—O angle is 180°) conformers. On going both to the T1 and S1 states, the FE molecule undergoes substantial structural changes, in particular, the CH2F top is rotated with respect to the core and the carbonyl CCHO fragment becomes nonplanar. The potential energy surfaces for the T1 and S1 states are qualitatively similar, viz., six minima in each of the excited states of FE correspond to three pairs of mirror-symmetrical conformers. Based on the potential energy surfaces calculated for the FE molecule in the T1 and S1 states, the one-dimensional problems on the torsion and inversion nuclear motions as well as the two-dimensional torsion-inversion problems were solved.
- Добавил в систему: Абраменков Александр Васильевич