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题名: Photoelectron Imaging and Theoretical Studies of Group 11 Cyanides MCN (M = Cu, Ag, Au)
作者: Wu, Xia1;  Qin, Zhengbo1;  Xie, Hua1;  Cong, Ran1;  Wu, Xiaohu1;  Tang, Zichao1;  Fan, Hongjun1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2010-12-16
DOI: 10.1021/jp1013708
卷: 114, 期:49, 页:12839-12844
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: Photodetachment of group 11 cyanide anions MCN- (M = Cu, Ag, Au) has been investigated using photoelectron velocity-map imaging. The electron affinities (EAs) of CuCN (1.468(26)) and AgCN (1.602(22)) are larger, while that of AuCN (2.066(8)) is smaller than those of the free atoms. This intriguing observation was confirmed by theoretical studies and was assigned to the transition between ionic and covalent bond properties. The harmonic frequencies of the extended vibrational progressions in the M-C stretching mode are 460(50), 385(27), and 502(10) cm(-1), respectively, which suggests a stronger bond for Au-CN than for Ag-CN. Electronic structure analysis and model calculations suggest that all M-C bonds in group 11 cyanides are best described as single bonds. A model has been proposed to explain how the relativistic effects influence the Au-C bond strength in AuCN.
关键词[WOS]: CORRELATED MOLECULAR CALCULATIONS ;  TOTAL NEUTRON-DIFFRACTION ;  GAUSSIAN-BASIS SETS ;  COVALENT RADII ;  CRYSTAL-STRUCTURES ;  BOND-ENERGIES ;  DENSITY ;  RESOLUTION ;  COPPER(I) ;  SILVER(I)
语种: 英语
WOS记录号: WOS:000284990600007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141952
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:
Wu, Xia,Qin, Zhengbo,Xie, Hua,et al. Photoelectron Imaging and Theoretical Studies of Group 11 Cyanides MCN (M = Cu, Ag, Au)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2010,114(49):12839-12844.
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