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Structural and Spectroscopic Features of Proton Hydrates in the Crystalline State. Solid-state DFT Study on HCl and Triflic Acid Hydratesстатья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 27 марта 2018 г.
- Авторы: Vener M.V., Chernyshov I.Yu, Rykounov A.A., Filarowski A.
- Журнал: Molecular Physics
- Том: 116
- Номер: 2
- Год издания: 2018
- Издательство: Taylor & Francis
- Местоположение издательства: United Kingdom
- Первая страница: 251
- Последняя страница: 262
- DOI: 10.1080/00268976.2017.1380860
- Аннотация: Crystalline HCl and CF3SO3H hydrates serve as excellent model systems for protonated water and perfluorosulphonic acidmembranes, respectively. They contain characteristic H3O+, H5О2+, H7О3+ and H3O+(H2O)3 (the Eigen cation) structures. The properties of these cations in the crystalline hydrates of strong monobasic acids are studied by solid-state density function theory (DFT). Simultaneous consideration of the HCl and CF3SO3H hydrates reveals the impact of the size of a counter ion and the crystalline environment on the structure and infrared active bands of the simplest proton hydrates. The H7O3+ structure is very sensitive to the size of the counter ion and symmetry of the local environment. This makes it virtually impossible to identify the specific features of H7O3+ in molecular crystals.The H3O+ ion can be treated as the Eigen-like cation in the crystalline state. Structural, infrared and electron-density features of H5О2+ and the Eigen cation are virtually insensitive to the size of the counter ion and the symmetry of the local crystalline environment. These cations can be considered as the simplest stable proton hydrates in the condensed phase. Finally, the influence of the Grimme correction on the structure and harmonic frequencies of the molecular crystals with short (strong) intermolecular O–H···O bonds is discussed.
- Добавил в систему: Венер Михаил Владимирович