Propane transformations on aluminum chloride-cobalt chloride clusters: A quantum chemical studyстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Density functional PBE/TZ2p quantum chemical calculations of activated complexes and pathways of model catalytic transformations of propane under the action of aluminum chloride-cobalt chloride ionic bimetallic complexes were carried out. The formation of an intermediate with a broken C-C bond can occur on the cationic cluster CoAlCl 4 + characterized by the strongest coordination of propane molecule. The activation barrier to the reaction is ΔG = 25.0 kcal mol -1. Activation of alkane C-H bonds follows the alkyl pathway involving the formation of bimetallic alkyl complexes. The interaction of activated hydrocarbon fragments bound to transition metal atoms in cobalt-chloroaluminate clusters can result in alkane metathesis products (in this case, ethane and a polymetallic cluster containing an extendedchain alkyl radical).