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Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane

Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane The mechanism of the reaction of Ni+ (2D) with ethane in the gas‐phase was studied by using density functional theory. Both the B3LYP and BLYP functionals with standard all‐electron basis sets are used to give the detailed information of the potential energy surface (PES) of [Ni, C2, H6]+. The mechanisms forming the products CH4 and H2 in the reaction of Ni+ with ethane are proposed. The reductive eliminations of CH4 and H2 are typical addition‐elimination reactions. Each of the two reactions consists of two elementary steps: C‐C or C‐H bond activations to form inserted species followed by isomerizations to form product‐like intermediate. The rate determining steps for the elimination reactions of forming CH4 and H2 are the isomerizations of the inserted species rather than C‐C or C‐H bond activations. The elimination reaction of forming H2 was found to be thermodynamically favored compared to that of CH4. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chinese Journal of Chemistry Wiley

Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane

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References (19)

Publisher
Wiley
Copyright
Copyright © 2002 Wiley Subscription Services, Inc., A Wiley Company
ISSN
1001-604X
eISSN
1614-7065
DOI
10.1002/cjoc.20020200304
Publisher site
See Article on Publisher Site

Abstract

The mechanism of the reaction of Ni+ (2D) with ethane in the gas‐phase was studied by using density functional theory. Both the B3LYP and BLYP functionals with standard all‐electron basis sets are used to give the detailed information of the potential energy surface (PES) of [Ni, C2, H6]+. The mechanisms forming the products CH4 and H2 in the reaction of Ni+ with ethane are proposed. The reductive eliminations of CH4 and H2 are typical addition‐elimination reactions. Each of the two reactions consists of two elementary steps: C‐C or C‐H bond activations to form inserted species followed by isomerizations to form product‐like intermediate. The rate determining steps for the elimination reactions of forming CH4 and H2 are the isomerizations of the inserted species rather than C‐C or C‐H bond activations. The elimination reaction of forming H2 was found to be thermodynamically favored compared to that of CH4.

Journal

Chinese Journal of ChemistryWiley

Published: Mar 1, 2002

Keywords: ; ; ;

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