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HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5(O)OSCCl3
Du, Lin1,2; Yao, Li1,2; Ge, Mao-Fa1; Wang, Dian-Xun1
2008-03-17
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume875Issue:1-3Pages:400-405
AbstractTrichloromethanesulfenyl benzoate, C6H5C(O)OSCCl3 was prepared in the gas phase through gas-solid heterogeneous reaction between CCl3SCl vapor and powdered C6H5C(O)OAg. The electronic structure of C6H5C(O)OAg. has been studied by photoelectron spectroscopy (PES), together with quantum chemical calculations. The S-O bond length (r(SO)) and the torsional angle around S-O bond (delta(CSOC)) of the gauche conformer are determined to be 1.691 angstrom and 104.4 degrees at the MP2/6-311++G(d,p) level, respectively. The first vertical ionization energy of C6H5C(O)OSCCl3 is 9.46 eV, as revealed by PES. The ionization process of the first ionization potential comes from the pi orbital at benzene ring. (c) 2007 Elsevier B.V. All rights reserved.
KeywordPhotoelectron Spectroscopy Ionization Energy Electronic Structure Trichloromethanesulfenyl Benzoate
DOI10.1016/j.molstruc.2007.05.012
Indexed BySCI
Language英语
WOS IDWOS:000254765700054
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64574
Collection中国科学院化学研究所
Corresponding AuthorGe, Mao-Fa
Affiliation1.Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Du, Lin,Yao, Li,Ge, Mao-Fa,et al. HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5(O)OSCCl3[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,875(1-3):400-405.
APA Du, Lin,Yao, Li,Ge, Mao-Fa,&Wang, Dian-Xun.(2008).HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5(O)OSCCl3.JOURNAL OF MOLECULAR STRUCTURE,875(1-3),400-405.
MLA Du, Lin,et al."HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5(O)OSCCl3".JOURNAL OF MOLECULAR STRUCTURE 875.1-3(2008):400-405.
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