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学科主题: 物理化学
题名: Half sandwich structures of MC6F6- (M = Ag and Au): An experimental and theoretical study
作者: Sun, Zhang1, 3;  Tang, Zichao1, 2;  Gao, Zhen1
通讯作者: Sun Zhang
关键词: Anionic complexes ;  Half sandwich structures ;  Photoelectron spectroscopy ;  Density functional theory
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2013-01-30
DOI: 10.1016/j.molstruc.2012.08.003
卷: 1032, 页:111-117
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 11T2
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 2,2
研究领域[WOS]: Chemistry
英文摘要: The metal-hexafluorobenzene anionic complexes of [MC6F6](-) (M = Ag and Au) were produced from the reactions between metal cluster generated by laser ablation and the hexafluorobenzene seeded in argon carrier gas, and were studied by photoelectron spectroscopy (PES) and density functional theory (DFT). The adiabatic electron affinities (EAs) of these corresponding complexes are measured from the experimental PE spectra at 193 nm photon energy. Also, the calculated EAs and the calculated density of states (DOS) spectra of these complexes in the ground state are conducted, which are in good agreement with their experimental PE spectra. The most possible structures of the anions [AgC6F6](-) and [AuC6F6](-) are the half-sandwich structures with C-6v symmetry, in which the metal atom is above the center of the C6F6 plane. Furthermore, the molecular orbital (MO) analysis of these species indicates that the additional electron of the anions binds on the metal. (C) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: ANION PHOTOELECTRON-SPECTROSCOPY ;  METAL-BENZENE COMPLEXES ;  GAS-PHASE ANIONS ;  ELECTRONIC-STRUCTURE ;  CLUSTER ANIONS ;  VIBRATIONAL SPECTROSCOPY ;  EXCHANGE EQUILIBRIA ;  IONIZATION ENERGIES ;  BRONSTED ACIDS ;  ION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000313601100018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119220
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, Beijing Natl Lab Mol Sci BNLMS, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Hebei United Univ, Coll Chem Engn, Tangshan 063009, Peoples R China

Recommended Citation:
Sun, Zhang,Tang, Zichao,Gao, Zhen. Half sandwich structures of MC6F6- (M = Ag and Au): An experimental and theoretical study[J]. JOURNAL OF MOLECULAR STRUCTURE,2013,1032:111-117.
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