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Quantification of Conventional and Non-Conventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phasesстатья
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: 16 ноября 2017 г.
- Авторы: Katsyuba S.A., Vener M.V., Zvereva E.E., Fei Z., Scopelliti R., Brandenburg J.G., Siankevich S., Dyson P.J.
- Журнал: Journal of Physical Chemistry Letters
- Том: 6
- Год издания: 2015
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 4431
- Последняя страница: 4436
- DOI: 10.1021/acs.jpclett.5b02175
- Аннотация: Charge-assisted hydrogen bonds (CAHBs) play critical roles in many systems from biology through to materials. In none of these areas has the role and function of CAHBs been explored satisfactorily because of the lack of data on the energy of CAHBs in the condensed phases. We have, for the first time, quantified three types of CAHBs in both the condensed and gas phases for 1-(2′-hydroxylethyl)-3-methylimidazolium acetate ([C2OHmim][OAc]). The energy of conventional OH···[OAc]− CAHBs is ∼10 kcal· mol−1, whereas nonconventional C(sp2)H···[OAc]− and C(sp3)H···[OAc]− CAHBs are weaker by ∼5−7 kcal·mol−1. In the gas phase, the strength of the nonconventional CAHBs is doubled, whereas the conventional CAHBs are strengthened by <20%. The influence of cooperativity effects on the ability of the [OAc]− anion to deprotonate the imidazolium cation is evaluated. The ability to quantify CAHBs in the condensed phase on the basis of easier accessible gas-phase estimates is highlighted.
- Добавил в систему: Венер Михаил Владимирович