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Model study of H-bonded ROH…(NH3)5 clusters: a search for possible ground-state proton transfer speciesстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 сентября 2021 г.
- Авторы: Vener M.V., Iwata S.
- Журнал: Chemical Physics Letters
- Том: 292
- Номер: 1-2
- Год издания: 1998
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 87
- Последняя страница: 91
- DOI: 10.1016/s0009-2614(98)00663-0
- Аннотация: Model studies have been made of the non-transferred (reactant) and proton-transferred (product) species of the ground-state hydrogen-bonded clusters ROH…(NH3)5, where ROH is an aromatic alcohol. The structure, relative energies and vibrational frequencies of this species were obtained at the HF/6-31G level of theory. It was found that proton transfer can proceed in the case of phenols with the electron-withdrawing substituents. A low-frequency vibration, which corresponds to the synchronous motion of the solvation shell, does exist in these clusters. The energy of the lowest transition is calculated for aromatic alcohols and their anions at the CASPT2 level with a VDZ basis set.
- Добавил в систему: Венер Михаил Владимирович