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	Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, ch3oc(o)snco
	Ma, Chun-Ping1,2; Ge, Mao-Fa1
刊名	Journal of molecular structure
	2008-12-15
卷号	892期号:1-3页码:68-73
关键词	He i photoelectron spectroscopy Photoionization mass spectroscopy Ovgf
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2008.04.061
通讯作者	Ge, mao-fa(gemaofa@iccas.ac.cn)
英文摘要	Methoxycarbonylsulfenyl 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.
WOS关键词	AB-INITIO CALCULATIONS ; CONFORMATIONAL STABILITY ; INFRARED-SPECTRA ; PHOTOELECTRON-SPECTROSCOPY ; INTERNAL-ROTATION ; ABINITIO CALCULATIONS ; PENNING IONIZATION ; SULFUR-COMPOUNDS ; POTENTIAL SCANS ; PSEUDOHALIDES
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000261711400012
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2387208
专题	中国科学院大学
通讯作者	Ge, Mao-Fa
作者单位	1.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
推荐引用方式 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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