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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.20926
|2 doi
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|a pubmed24n0593.xml
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|a (DE-627)NLM177794925
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|a (NLM)18293295
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Liu, Xiao-Jing
|e verfasserin
|4 aut
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|a Theoretical study on the structure and formation mechanism of [C6H5Mm]- (M=Ag, Au; m=1-3)
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|c 2008
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 07.08.2008
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|a Date Revised 02.06.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.
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|a 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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|a Journal Article
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|a Yang, Chuan-Lu
|e verfasserin
|4 aut
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|a Zhang, Xiang
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Han, Ke-Li
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Tang, Zi-Chao
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 10 vom: 30. Juli, Seite 1667-74
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:29
|g year:2008
|g number:10
|g day:30
|g month:07
|g pages:1667-74
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|u http://dx.doi.org/10.1002/jcc.20926
|3 Volltext
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