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题名: Photoelectron Spectroscopic and Theoretical Study of Aromatic-Bi-m Anionic Complexes (Aromatic = C6H5, C5H4N, C4H3O, and C4H4N; m=1-3): A Comparative Study
作者: Sun, Zhang1, 3;  Sun, Shutao1;  Liu, Hongtao1;  Tang, Zichao1, 2;  Gao, Zhen1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-05-23
DOI: 10.1021/jp401222k
卷: 117, 期:20, 页:4127-4135
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: The reactions between Bi clusters generated by laser ablation and different aromatic molecules (C6H6, C5H5N, C4H4O, or C4H5N) seeded in argon carrier gas were studied by a reflectron time-of-flight mass spectrometer (RTOF-MS) with a photoelectron spectrometer. The photoelectron (PE) spectra of the dominant anionic products BimC6H5-, BimC5H4N- (m = 1-4) and BimC4H3O-, BimC4H4N- (m = 1-3) dehydrogenated complexes were obtained by 308 and 193 nm laser, respectively. It was found that the adiabatic electron affinities (EAs) of BimC4H4N are higher than those of BimC6H5, BimC5H4N, and BimC4H3O with the same metal number m. Theoretical calculations with density functional theory (DFT) were carried out to elucidate the possible structures for BimC4H4N- and BimC4H4N complexes. By comparison of the theoretical and experimental EM, the most possible structures were the isomers in which the C4H4N4 group binds to metal clusters with the N-Bi bond, and their simulated spectra based on Koopmans' theorem were in correct agreement with the PES results. Furthermore, the analysis of the molecular orbital composition provided evidence that the C4H4N group contributes a single electron to bind to Bi, clusters with the Bi-N sigma bond.
关键词[WOS]: BOND-DISSOCIATION ENERGIES ;  METAL-BENZENE COMPLEXES ;  ELECTRONIC-STRUCTURE ;  GAS-PHASE ;  C-H ;  SANDWICH CLUSTERS ;  MOLECULES ;  NI ;  PHOTODISSOCIATION ;  MECHANISMS
语种: 英语
WOS记录号: WOS:000319649600006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137800
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, Inst Chem, State Key Lab Mol React Dynam, BNLMS, 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,Sun, Shutao,Liu, Hongtao,et al. Photoelectron Spectroscopic and Theoretical Study of Aromatic-Bi-m Anionic Complexes (Aromatic = C6H5, C5H4N, C4H3O, and C4H4N; m=1-3): A Comparative Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(20):4127-4135.
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