In:
Journal of Computational Chemistry, Wiley, Vol. 29, No. 10 ( 2008-07-30), p. 1667-1674
Abstract:
The structures and formation mechanisms of the important intermediate phenyl‐coinage metal complexes [C 6 H 5 M m ] − (MAg, Au, m = 1–3) are investigated at B3LYP//6‐311G(d, p)/Lanl2dz level using Gaussian 03 program. The adiabatic electron affinity and vertical dissociation energy of [M m ] − and [C 6 H 5 M m ] − are calculated, which are excellently coincident with the experimental determination. The C 6 H 5 group bonds on metal clusters through MC σ bond in the complex [C 6 H 5 M m ] − . The complexes [C 6 H 5 M m ] − (MAg, Au; m = 2–3) are generated through a stepwise reaction. The first step is a direct insertion reaction between [M m ] − (MAg, Au, m = 1–3) and C 6 H 6, which leads to the generation of intermediate [C 6 H 5 M m H] − ( m = 1–3) with the activation and cleavage of CH bond. The second step is the neutral metal atom abstracting the H atom to yield the product [C 6 H 5 M m ] − . © 2008 Wiley Periodicals, Inc. J Comput Chem 2008
Type of Medium:
Online Resource
ISSN:
0192-8651
,
1096-987X
Language:
English
Publisher:
Wiley
Publication Date:
2008
detail.hit.zdb_id:
1479181-X
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