A quantum-chemical study of cluster organotetramagnesium hydridesстатья
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:1614
Последняя страница:1620
Аннотация:The structure and stability of Mg-4 Cluster adducts with methane, toluene, and anthracene were studied by density functional theory. Several local minima were found on the potential energy surfaces of these systems that corresponded to different geometric isomers of cluster hydrides RMg4H. The energies of the isomers differ insignificantly, but transitions between them are hindered by high energy barriers on the potential energy surfaces that separate them. The stablest isomers are characterized by an almost tetrahedral geometry of the cluster metallic nucleus and the presence of bridge hydrogen atom, which simultaneously interacts with three metal atoms. The cluster derivatives are capable of forming complexes with aromatic hydrocarbons. Calculations predict a high kinetic stability of cluster hydrides. The possible mechanisms of their formation under metal-vapor synthesis conditions are discussed.