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Experimental and theoretical studies on the complexes of [Pb-m-pyridyl](-) (m=1-4)
Liu, Xiao-Jing1; Han, Ke-Li1; Sun, Shu-Tao2; Tang, Zi-Chao1; Qin, Zheng-Bo; Cui, Zhi-Feng
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2008-07-31
DOI10.1021/jp711459x
Volume112Issue:30Pages:6850-6858
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDENSITY-FUNCTIONAL THEORY ; ENHANCED RAMAN-SPECTROSCOPY ; EFFECTIVE CORE POTENTIALS ; LEAD CLUSTER ANIONS ; MAIN-GROUP ELEMENTS ; PHOTOELECTRON-SPECTROSCOPY ; METAL-SURFACES ; INDUCED DISSOCIATION ; PERIODIC TRENDS ; PHENYL GROUPS
AbstractThe 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.
Language英语
WOS IDWOS:000257926900010
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141007
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Liu, Xiao-Jing,Han, Ke-Li,Sun, Shu-Tao,Tang, Zi-Chao,Qin, Zheng-Bo,&Cui, Zhi-Feng.(2008).Experimental and theoretical studies on the complexes of [Pb-m-pyridyl](-) (m=1-4).JOURNAL OF PHYSICAL CHEMISTRY A,112(30),6850-6858.
MLA Liu, Xiao-Jing,et al."Experimental and theoretical studies on the complexes of [Pb-m-pyridyl](-) (m=1-4)".JOURNAL OF PHYSICAL CHEMISTRY A 112.30(2008):6850-6858.
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