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A qualitative study of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anionстатья
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: 23 ноября 2017 г.
- Авторы: Vener M.V., Shenderovich I.G., Rykounov A.A.
- Журнал: Theoretical Chemistry Accounts
- Том: 132
- Год издания: 2013
- Издательство: Springer Verlag
- Местоположение издательства: Germany
- Первая страница: 1361
- DOI: 10.1007/s00214-013-1361-9
- Аннотация: The results of the qualitative analysis of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion based on DFT/M06-2X calculations in the polarizable cavity approximation reported in this work provide a tool to discriminate between the spectral signatures of the neutral, OH-(nH2O) B+, and anionic, OH-(nH2O), solvation clusters in aqueous solutions of alkali metal (B) hydroxides. These results demonstrate also that the precisions of the available experimental data and of the double harmonic approximation are insufficient to attribute the experimental spectral signatures to any specific cluster with the certain number of involved water molecules at least for 2 < n < 7.
- Добавил в систему: Венер Михаил Владимирович