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Theoretical study of the structure and water affinity of [M(18C6)(HFA)2] complexes for M = Zn, Cu, Hg, Co, Ni, and Ptстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 февраля 2017 г.
- Авторы: Kochnev V.K., Sevast’yanov V.G., Kuznetsov N.T.
- Журнал: Russian Journal of Inorganic Chemistry
- Том: 61
- Номер: 7
- Год издания: 2016
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 846
- Последняя страница: 857
- DOI: 10.1134/S0036023616070111
- Аннотация: The structures of the [M(18C6)]2+ cations, where M = Zn, Cu, Hg, Ni, Co, and Pt, and cis- and trans-[M(18C6)(HFA)2]/[M(18C6)(NO3)2] molecules in the gas phase have been calculated by the density functional theory method in the B3LYP/6-31G*//6-311++G** + LanL2Dz approximation. Geometry optimization has been performed, and the strength of binding of the central cation to the crown ether (18C6) and the degree of structural similarity of the [M(18C6)(HFA)2] compounds for different central atoms M have been evaluated. For all [M(18C6)(NO3)2]/[M(18C6)(HFA)2] molecules (M = Zn, Cu, Hg, Ni, Co, Pt), the vertical ionization potential and the vertical electron affinity have been calculated. These parameters are of interest for analysis of the stability of volatile compounds [M(18C6)(HFA)2] to donor–acceptor interactions with other components of the gas phase, for example, with water vapor, which is usually a Lewis base with respect to the systems in question and can donate electron density in the course of complexation with the central atom. The propensity of the [M(18C6)(NO3)2]/[M(18C6)(HFA)2] molecules to react with water is considered for a wider range of metals M2+ = Ba2+, Sr2+, Pb2+, Mn2+, Cd2+, Zn2+, Cu2+, Hg2+, Co2+, Ni2+, and Pt2+, with taking into account the degree of matching between the ionic radii of M2+ cations and the 18C6 cavity size. © 2016, Pleiades Publishing, Ltd.
- Добавил в систему: Кузнецов Николай Тимофеевич