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The structure and vibrational features of proton disolvates in water-ethanol solutions of HCl: the combined spectroscopic and theoretical studyстатья
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: 23 сентября 2021 г.
- Авторы: Maiorov Vladimir D., Kislina Irina S., Rykounov Alexey A., Vener Mikhail V.
- Журнал: Journal of Physical Organic Chemistry
- Том: 27
- Номер: 2
- Год издания: 2013
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 135
- Последняя страница: 141
- DOI: 10.1002/poc.3251
- Аннотация: The infrared (IR) spectra of water–ethanol (EtOH) solutions of HCl are measured over a wide range of acid concentration at fixedH2O―EtOH ratios (1 : 1, 1 : 2, and 1 : 40). In these systems, different proton disolvates with (quasi)symmetrical H-bonds areformed. Their structure and vibrational features are revealed by the density functional theory method coupled with the polarizablecontinuummodel of solvation. In dilute acidic solutions, the Zundel-type H5O2 + ion ismainly formed. In concentrated HCl solutions,the ions (H2O···H···O(H)Et)+ and Et(H)O···H···O(H)Et)+ with the quasi-symmetrical O···H+···O unit having O···O separation <2.45Åappear. The first ion characterized by the IR-intensive band around 1800cm1 is mainly formed in the 1 : 1 water–ethanol systems. The second ion exists in the 1 : 2 and 1 : 40 water–ethanol systems. Its spectroscopic signatures are the groups of the IR-intensive bands around 800 and 1050cm1. In highly concentrated HCl solutions with the 1 : 40 water–ethanol ratio, a neutral Et(H)O···H+···Cl complex exists.
- Добавил в систему: Венер Михаил Владимирович