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Conformational analysis of N-methylformamide in ground S0 and excited S1 and T1 electronic statesстатья
Статья опубликована в высокорейтинговом журнале
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: 20 июля 2016 г.
- Авторы: Tukachev N.V., Bataev V.А., Godunov I.А.
- Журнал: Journal of Quantitative Spectroscopy and Radiative Transfer
- Том: 177
- Год издания: 2016
- Издательство: Pergamon Press Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 291
- Последняя страница: 300
- DOI: 10.1016/j.jqsrt.2016.02.012
- Аннотация: For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). Our calculations show that the electronic excitations T1←S0 and S1←S0 cause changes in the structure of conformers: both HCON and HNCC fragments become pyramidal and rotate around the CN bond. As a result, in each excited electronic state under consideration, there are 12 minima forming six pairs of equivalent conformers separated by relatively small potential barriers. One- and two-dimensional potential energy surface sections corresponding to different intramolecular large-amplitude motions were calculated using the MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1 and T1) methods. Anharmonic vibrational problems for large-amplitude motions were solved, and the corresponding frequencies were estimated.
- Добавил в систему: Батаев Вадим Альбертович