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Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species
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
2017-05-21
DOI10.1063/1.4983304
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
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
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.
语种英语
WOS记录号WOS:000401776300016
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152309
专题中国科学院大连化学物理研究所
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
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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.
APA Wang, Peng,Zhang, Wenjing,Xu, Xi-Ling,Yuan, Jinyun,Xu, Hong-Guang,&Zheng, Weijun.(2017).Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species.JOURNAL OF CHEMICAL PHYSICS,146.
MLA Wang, Peng,et al."Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species".JOURNAL OF CHEMICAL PHYSICS 146(2017).
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