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A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3: Characterized by HeI photoelectron spectroscopy (PES), and theoretical investigation
Du, Lin1,2; Yao, Li1,2; Ge, Mao-Fa1
2008-06-30
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume882Issue:1-3Pages:146-152
AbstractA novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3, has been generated through a convenient way by gas-solid reaction between ClC(O)SCl and AgOC(O)CH3. Photoelectron spectroscopy and theoretical calculations have been performed to investigate the electronic and geometrical structure. CIC(O)SOC(O)CH3 is theoretically predicted to prefer gauche structure as the most stable conformation. In ClC(O)SOC(O)CH3, the S-O bond length and the dihedral angle around S-O bond for the most stable conformer are 1.665 angstrom and 82.4 degrees (B3LYP/6-31 1++G(3df,3pd)), respectively. The first vertical ionization energy of ClC(O)SOC(O)CH3 is determined to be 10.43 eV. (C) 2007 Elsevier B.V. All rights reserved.
KeywordPhotoelectron Spectroscopy Ionization Energy Electronic Structure Thioperoxide
DOI10.1016/j.molstruc.2007.09.024
Indexed BySCI
Language英语
WOS IDWOS:000257390400021
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/121111/65698
Collection中国科学院化学研究所
Corresponding AuthorGe, Mao-Fa
Affiliation1.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Inst Chem, 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. A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3: Characterized by HeI photoelectron spectroscopy (PES), and theoretical investigation[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,882(1-3):146-152.
APA Du, Lin,Yao, Li,&Ge, Mao-Fa.(2008).A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3: Characterized by HeI photoelectron spectroscopy (PES), and theoretical investigation.JOURNAL OF MOLECULAR STRUCTURE,882(1-3),146-152.
MLA Du, Lin,et al."A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3: Characterized by HeI photoelectron spectroscopy (PES), and theoretical investigation".JOURNAL OF MOLECULAR STRUCTURE 882.1-3(2008):146-152.
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