Theoretical study on the structure and formation mechanism of [C6H5Mm]- (M=Ag, Au; m=1-3)
(c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 10 vom: 30. Juli, Seite 1667-74 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008. The structures and formation mechanisms of the important intermediate phenyl-coinage metal complexes [C(6)H(5)M(m)](-) (M==Ag, 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 M--C sigma bond in the complex [C(6)H(5)M(m)](-). The complexes [C(6)H(5)M(m)](-) (M==Ag, Au; m = 2-3) are generated through a stepwise reaction. The first step is a direct insertion reaction between [M(m)](-) (M==Ag, 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 C--H bond. The second step is the neutral metal atom abstracting the H atom to yield the product [C(6)H(5)M(m)](-) |
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| Beschreibung: | Date Completed 07.08.2008 Date Revised 02.06.2008 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.20926 |