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题名: Experimental and theoretical study on the structure and formation mechanism of [C6H5Cum](-) (m=1-3)
作者: Liu, Xiao-Jing;  Zhang, Xiang;  Han, Ke-Li;  Xing, Xiao-peng;  Sun, Shu-tao;  Tang, Zi-Chao
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2007-05-03
DOI: 10.1021/jp066750y
卷: 111, 期:17, 页:3248-3255
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The important intermediate phenyl-copper metal complexes [C6H5Cum](-) (m = 1-3), which are produced from the reactions between copper metal clusters formed by laser ablation and the benzene molecules seeded in argon carrier gas, are studied by photoelectron spectroscopy(PES) and density functional theory (DFT). Their structures and bonding patterns are investigated, which results in the conclusion that C6H5 groups bond perpendicularly on copper clusters through Cu-C sigma bond. The formation mechanism of these complexes has been studied at B3LYP//6-311G(d, p)/Lanl2dz level. Direct insertion reaction between [Cu-m](-) and C6H6 yields intermediate complex [C6H5CumH](-), and then eliminates the H atom, or releases the H atom to other neutral Cu atoms or anionic Cu ions via H abstraction reaction. The first step is the rate-limiting step with C-H activation and cleavage, and H abstraction by neutral Cu atom is the most energetically favorable pathway for the final step. Moreover, the complex [C6H5Cu2](-) is ascertained to be easier to be generated than [C6H5Cu3](-) and [C6H5Cu](-), which are in excellent agreement with the experimental results.
关键词[WOS]: BENZENE CLUSTER ANIONS ;  PHOTOELECTRON-SPECTROSCOPY ;  ELECTRONIC-PROPERTIES ;  IONIZATION ENERGIES ;  METAL-CLUSTERS ;  GOLD CLUSTERS ;  GAS-PHASE ;  COMPLEXES ;  DENSITY ;  CU
语种: 英语
WOS记录号: WOS:000245954700008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140414
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 116022, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Ctr Mol Sci, Beijing 100080, Peoples R China

Recommended Citation:
Liu, Xiao-Jing,Zhang, Xiang,Han, Ke-Li,et al. Experimental and theoretical study on the structure and formation mechanism of [C6H5Cum](-) (m=1-3)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(17):3248-3255.
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