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Propane transformations on aluminum chloride—cobalt chloride clusters: a quantum chemical study

Propane transformations on aluminum chloride—cobalt chloride clusters: a quantum chemical study 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 CoAlCl4 + 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). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Chemical Bulletin Springer Journals

Propane transformations on aluminum chloride—cobalt chloride clusters: a quantum chemical study

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References (18)

Publisher
Springer Journals
Copyright
Copyright © 2010 by Springer Science+Business Media, Inc.
Subject
Chemistry; Chemistry/Food Science, general ; Inorganic Chemistry ; Organic Chemistry
ISSN
1066-5285
eISSN
1573-9171
DOI
10.1007/s11172-010-0327-5
Publisher site
See Article on Publisher Site

Abstract

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 CoAlCl4 + 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).

Journal

Russian Chemical BulletinSpringer Journals

Published: Mar 13, 2011

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