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题名: Experimental and theoretical studies on the complexes of [Pb-m-pyridyl](-) (m=1-4)
作者: Liu, Xiao-Jing1;  Han, Ke-Li1;  Sun, Shu-Tao2;  Tang, Zi-Chao1;  Qin, Zheng-Bo;  Cui, Zhi-Feng
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2008-07-31
DOI: 10.1021/jp711459x
卷: 112, 期:30, 页:6850-6858
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 pyridyl-lead complexes [Pb-m-C5H4N](-) (m = 1-4), which are produced from the reactions between lead clusters formed by laser ablation and the pyridine molecules seeded in argon carrier gas, are studied by photoelectron (PE) spectra and density functional theory. The adiabatic electron affinity (EA) of [PbmC5H4N](-) is obtained from PE spectra at photon energies of 308 and 193 nm. Theoretical calculation is carried out to elucidate their structures and bonding modes. A variety of geometries for the isomers are optimized to search for the lowest-energy geometry. By comparing the theoretical results, including the EA and simulated density of state spectra, with the experimental determination, the lowest-energy structures for each species are obtained. The following analysis of the molecular orbital composition provides the evidence that the pyridyl binds on lead clusters through the Pb-C sigma bond. Moreover, there is an apparent spin-state transition from triplet state toward singlet state for the ground-state structure of [PbmC5H4N](-) with an increase of lead cluster.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  ENHANCED RAMAN-SPECTROSCOPY ;  EFFECTIVE CORE POTENTIALS ;  LEAD CLUSTER ANIONS ;  MAIN-GROUP ELEMENTS ;  PHOTOELECTRON-SPECTROSCOPY ;  METAL-SURFACES ;  INDUCED DISSOCIATION ;  PERIODIC TRENDS ;  PHENYL GROUPS
语种: 英语
WOS记录号: WOS:000257926900010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141007
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, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 11602, Peoples R China
3.Anhui Normal Univ, Dept Phys, Wuhu 241000, Anhui, Peoples R China

Recommended Citation:
Liu, Xiao-Jing,Han, Ke-Li,Sun, Shu-Tao,et al. Experimental and theoretical studies on the complexes of [Pb-m-pyridyl](-) (m=1-4)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2008,112(30):6850-6858.
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