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题名: Photoelectron imaging and theoretical study on the structure and chemical binding of the mixed- ligand M(I) complexes, [HMSH](-) (M = Cu, Ag, and Au)
作者: Qin, Zhengbo1;  Liu, Zhiling1;  Cong, Ran1;  Xie, Hua1;  Tang, Zichao1;  Fan, Hongjun1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-03-21
DOI: 10.1063/1.4868553
卷: 140, 期:11
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: We have reported a combined photoelectron imaging and theoretical study on gaseous mixed-ligand M(I) complexes of [HMSH](-) (M = Cu, Ag, and Au). With the aid of Franck-Condon simulations, vibrationally resolved photoelectron spectra yield accurate electron affinities of 3.269( 6), 3.669( 10), and 3.591(6) eV for [HCuSH], [HAgSH], and [HAuSH], respectively. And low-frequency modes are observed: 368(12) cm(-1) for [HCuSH], 286( 12) cm(-1) for [HAgSH], and 327(12) cm(-1) for [HAuSH], respectively. Extensive theoretical calculations are performed to aid in the spectral assignments and the calculated values agree well with the experimental observations. Although the S and H atoms have little discrepancy in electronegativity (2.20 for H and 2.54 for S), distinct bonding properties are demonstrated between H-M and M-S bond. It is revealed that there exists significant ionic bonding between M-S in [HMSH](-) (M = Cu, Ag, and Au), while a gradual transition from ionic behavior between H-Cu in [HCuSH](-) to quite strong covalent bonding between H-Au in [HAuSH](-), supported by a variety of chemical bonding analyses. (c) 2014 AIP Publishing LLC.
关键词[WOS]: NATURAL RESONANCE THEORY ;  ELECTRONIC-STRUCTURE ;  BASIS-SETS ;  NONCOVALENT INTERACTIONS ;  DENSITY FUNCTIONALS ;  METAL-HYDRIDES ;  GOLD ;  AUROPHILICITY ;  SPECTROSCOPY ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000334168400019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145588
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 116023, Peoples R China

Recommended Citation:
Qin, Zhengbo,Liu, Zhiling,Cong, Ran,et al. Photoelectron imaging and theoretical study on the structure and chemical binding of the mixed- ligand M(I) complexes, [HMSH](-) (M = Cu, Ag, and Au)[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(11).
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