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Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenoneстатья
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Дата последнего поиска статьи во внешних источниках: 8 сентября 2021 г.
- Авторы: Vener M.V., Scheiner S.
- Журнал: The Journal of physical chemistry
- Том: 99
- Номер: 2
- Год издания: 1995
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 642
- Последняя страница: 649
- DOI: 10.1021/j100002a031
- Аннотация: The potential energy surface of the ground state and lowest lying singlet of o-hydroxyacetophenone was calculated at the ab initio SCF and CIS levels, respectively, using a split-valence basis set to which was added polarization functions on atoms involved in the intramolecular H-bond. Whereas these potentials each contain one minimum corresponding to the normal form and a second well for the proton-transferred tautomer, only one minimum appears in these potentials after correlation is added. SO - S1 excitation hence induces the tautomerization associated with intramolecular proton transfer from the hydroxyl to the carbonyl oxygen. The excited state proton transfer may involve a nonradiative transition from the Sl(nn*) state to Sl(nn*). The vibrational spectra of the two tautomers have certain strong differences. Anharmonic adiabatic treatmentof the OH...O segment of the molecule leads to improved reproduction of experimentally observed v (O...O)and v(0H) frequencies.
- Добавил в систему: Венер Михаил Владимирович