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Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3)
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
2008-07-30
DOI10.1002/jcc.20926
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
关键词[WOS]BENZENE CLUSTER ANIONS ; PHOTOELECTRON-SPECTROSCOPY ; ELECTRONIC-PROPERTIES ; CONFIGURATION-INTERACTION ; IONIZATION ENERGIES ; DFT CALCULATIONS ; CHARGE-TRANSFER ; GOLD CLUSTERS ; GAS-PHASE ; COMPLEXES
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.
语种英语
WOS记录号WOS:000257038200015
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140983
专题中国科学院大连化学物理研究所
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
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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.
APA Liu, Xiao-Jing,Yang, Chuan-Lu,Zhang, Xiang,Han, Ke-Li,&Tang, Zi-Chao.(2008).Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3).JOURNAL OF COMPUTATIONAL CHEMISTRY,29(10),1667-1674.
MLA Liu, Xiao-Jing,et al."Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3)".JOURNAL OF COMPUTATIONAL CHEMISTRY 29.10(2008):1667-1674.
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