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题名: Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3)
作者: Liu, Xiao-Jing1;  Yang, Chuan-Lu2;  Zhang, Xiang1;  Han, Ke-Li1;  Tang, Zi-Chao1
关键词: DFT ;  anion cluster of silver and gold ;  benzene ;  mechanism ;  insertion reaction
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2008-07-30
DOI: 10.1002/jcc.20926
卷: 29, 期:10, 页:1667-1674
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: 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)](-). (C) 2008 Wiley Periodicals, Inc.
关键词[WOS]: BENZENE CLUSTER ANIONS ;  PHOTOELECTRON-SPECTROSCOPY ;  ELECTRONIC-PROPERTIES ;  CONFIGURATION-INTERACTION ;  IONIZATION ENERGIES ;  DFT CALCULATIONS ;  CHARGE-TRANSFER ;  GOLD CLUSTERS ;  GAS-PHASE ;  COMPLEXES
语种: 英语
WOS记录号: WOS:000257038200015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140983
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 11602, Peoples R China
2.Ludong Univ, Dept Phys, Yantai 264025, Peoples R China

Recommended Citation:
Liu, Xiao-Jing,Yang, Chuan-Lu,Zhang, Xiang,et al. Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3)[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2008,29(10):1667-1674.
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