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Photoelectron imaging and theoretical study on the structure and chemical binding of the mixed- ligand M(I) complexes, [HMSH](-) (M = Cu, Ag, and Au)
Qin, Zhengbo; Liu, Zhiling; Cong, Ran; Xie, Hua; Tang, Zichao; Fan, Hongjun
刊名JOURNAL OF CHEMICAL PHYSICS
2014-03-21
DOI10.1063/1.4868553
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
关键词[WOS]NATURAL RESONANCE THEORY ; ELECTRONIC-STRUCTURE ; BASIS-SETS ; NONCOVALENT INTERACTIONS ; DENSITY FUNCTIONALS ; METAL-HYDRIDES ; GOLD ; AUROPHILICITY ; SPECTROSCOPY ; CHEMISTRY
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.
语种英语
WOS记录号WOS:000334168400019
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145588
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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).
APA Qin, Zhengbo,Liu, Zhiling,Cong, Ran,Xie, Hua,Tang, Zichao,&Fan, Hongjun.(2014).Photoelectron imaging and theoretical study on the structure and chemical binding of the mixed- ligand M(I) complexes, [HMSH](-) (M = Cu, Ag, and Au).JOURNAL OF CHEMICAL PHYSICS,140(11).
MLA Qin, Zhengbo,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)".JOURNAL OF CHEMICAL PHYSICS 140.11(2014).
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