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题名: Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species
作者: Wang, Peng1, 2;  Zhang, Wenjing1, 2;  Xu, Xi-Ling1, 2;  Yuan, Jinyun1, 3;  Xu, Hong-Guang1, 2;  Zheng, Weijun1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2017-05-21
DOI: 10.1063/1.4983304
卷: 146
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: We conducted gas phase anion photoelectron spectroscopy and density functional theory studies on a number of gold acetylide species, such as AuC2H, AuC2Au, and Au2C2H. Based on the photoelectron spectra, the electron affinities of AuC2H, AuC2Au, and Au2C2H are measured to be 1.54(+/- 0.04), 1.60(+/- 0.08), and 4.23(+/- 0.08) eV, respectively. The highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of AuC2H and AuC2Au are measured to be about 2.62 and 2.48 eV, respectively. It is interesting that photoelectron spectra of AuC2H- and AuC2Au- display similar spectral features. The comparison of experimental and theoretical results confirms that the ground-state structures of AuC2H-, AuC2Au-, and their neutrals are all linear with Au C equivalent to C Hand Au C equivalent to C Au configurations. The similar geometric structures, spectral features, HOMO-LUMO gaps, and chemical bonding between AuC2H-/0 and AuC2Au-/0 demonstrate that Au atom behaves like H atom in these species. The photoelectron spectrum of Au2C2H- shows that Au2C2H has a high electron affinity of 4.23(+/- 0.08) eV, indicating Au(2)C(2)His a superhalogen. Further, we found an unusual similarity between the terminal Au atom of Au2C2H- and the iodine atom of IAuC2H-. Published by AIP Publishing.
关键词[WOS]: TRANSITION-METAL ACETYLIDES ;  CENTER-DOT NH3 ;  ORGANOMETALLIC COMPLEXES ;  NONLINEAR OPTICS ;  CUBIC HYPERPOLARIZABILITIES ;  RUTHENIUM COMPLEXES ;  BASIS-SETS ;  QUADRATIC HYPERPOLARIZABILITIES ;  SILVER(I) ACETYLIDES ;  ELECTRON-AFFINITIES
语种: 英语
WOS记录号: WOS:000401776300016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152309
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, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Huanghe Sci & Technol Coll, Inst Nanostruct Funct Mat, Zhengzhou 450006, Henan, Peoples R China

Recommended Citation:
Wang, Peng,Zhang, Wenjing,Xu, Xi-Ling,et al. Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146.
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