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	Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate
	Zeng, Xiao-Qing; Ge, Mao-Fa; Du, Lin; Sun, Zheng; Wang, Dian-Xun
刊名	Journal of molecular structure
	2006-12-04
卷号	800期号:1-3页码:62-68
关键词	Hel photoclectron spectroscopy Methyl chloroformate Methyl cyanoformate Ionization energy Ab initio calculation
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2006.03.080
通讯作者	Ge, mao-fa(gemaofa@iccas.ac.cn)
英文摘要	The hei photoelectron spectra of methyl chloroformate (ch3oc(o)cl) and methyl cyanoformate (ch3oc(o)cn) in the gas phase have been obtained for the first time. a complete theoretical study involving the calculation of the ionization energies using outer valence green's functional (ovgf) was performed, based on the calculated and previously reported energetically favorable cis-conformer (the carbonyl group eclipses the methyl group). calculations of cationic-radical forms were carried out in order to interpret the main characters of the first six highest occupied molecular orbitals (homos). the first vertical ionization potentials are 11.36 ev for ch3oc(o)cl and 11.65 ev for ch3oc(o)cn, each attributed to {19a'(n(o(c=o)),n(cl))}(-1) and {18a'(n(o(c=o)))}(-1), respectively. (c) 2006 elsevier b.v. all rights reserved.
WOS关键词	AB-INITIO ; PHOTOELECTRON-SPECTROSCOPY ; MICROWAVE SPECTROSCOPY ; ABINITIO CALCULATIONS ; HEI PHOTOELECTRON ; 193 NM ; SPECTRA ; PHOTODISSOCIATION ; FLUOROFORMATE ; DERIVATIVES
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:000242743600008
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2379849
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, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Zeng, Xiao-Qing,Ge, Mao-Fa,Du, Lin,et al. Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate[J]. Journal of molecular structure,2006,800(1-3):62-68.
APA	Zeng, Xiao-Qing,Ge, Mao-Fa,Du, Lin,Sun, Zheng,&Wang, Dian-Xun.(2006).Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate.Journal of molecular structure,800(1-3),62-68.
MLA	Zeng, Xiao-Qing,et al."Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate".Journal of molecular structure 800.1-3(2006):62-68.

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