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Structure and conformational dynamics of the cyclopropanecarbaldehyde molecule in the ground (S0) and lowest excited (T1 and S1) 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: 28 июня 2016 г.
- Авторы: Rastoltseva E.V., Bataev V.A., Godunov I.A.
- Журнал: Russian Chemical Bulletin
- Том: 58
- Номер: 9
- Год издания: 2009
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 1799
- Последняя страница: 1811
- DOI: 10.1007/s11172-009-0245-6
- Аннотация: The structure and conformational dynamics of nonrigid cyclopropanecarbaldehyde (CPCA) molecule in the ground (S0) and lowest excited triplet (T1) and singlet (S1) electronic states were calculated using the MP2, DFT, CASSCF, CASPT2, and CCSD quantum chemical methods. According to ab initio calculations, in the Sb0 electronic state there are two symmetrical (cis and trans) conformers of the CPCA molecule. Excitation of the CPCA molecule to the ?1 and S1 electronic states causes significant structural changes: carbonyl CCHO fragment becomes nonplanar, cyclopropane fragment rotates around the C–C bond, thus changing the relative positions of the formyl and cyclopropane fragments. Using sections of the potential energy surfaces (PES) of the CPCA molecule in the Tb1 and Sb1 states, we calculated the torsion and inversion wave functions and vibrational transition energies. The results obtained suggest a strong coupling of the torsion and inversion motions in the T1 and S1 excited states. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1743–1754, September, 2009.
- Добавил в систему: Батаев Вадим Альбертович