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Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO
Ma, Chun-Ping1,2; Ge, Mao-Fa1
2008-12-15
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume892Issue:1-3Pages:68-73
AbstractMethoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO was generated and investigated by He I photoelectron spectroscopy and photoionization mass spectroscopy. Full optimizations of the geometries for the neutral molecule and the cationic-radical form were calculated using ab initio and DFT methods. Vibrational analysis was applied to determine that the neutral and cationic-radical forms were stationary points. Combined with theoretical calculations and electronic structures of similar compounds, the PE spectrum was assigned. The first vertical ionization potential of CH3OC(O)SNCO is 9.56 eV, which can be assigned to the removal of an electron from the highest occupied molecular orbital (HOMO) (7a ''), which is characterized by the sulfur lone pair ionization, with a great contribution from the out-of-plane orbital of isocyanate group pi(NCO). The conformation of the cationic-radical form changed after one electron removed from the HOMO of the neutral. In the PIMS, there are six peaks, with the dominant features being the CH3OCO and CH3 peaks. (C) 2008 Elsevier B.V. All rights reserved.
KeywordHe i Photoelectron Spectroscopy Photoionization Mass Spectroscopy Ovgf
DOI10.1016/j.molstruc.2008.04.061
Indexed BySCI
Language英语
WOS IDWOS:000261711400012
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/63926
Collection中国科学院化学研究所
Corresponding AuthorGe, Mao-Fa
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100390, Peoples R China
Recommended Citation
GB/T 7714
Ma, Chun-Ping,Ge, Mao-Fa. Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,892(1-3):68-73.
APA Ma, Chun-Ping,&Ge, Mao-Fa.(2008).Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO.JOURNAL OF MOLECULAR STRUCTURE,892(1-3),68-73.
MLA Ma, Chun-Ping,et al."Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO".JOURNAL OF MOLECULAR STRUCTURE 892.1-3(2008):68-73.
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