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	Theoretical studies on the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o
	Li, Xiaoyan; Meng, Lingpeng; Zheng, Shijun
刊名	Journal of molecular structure-theochem
	2006-11-13
卷号	775期号:1-3页码:101-106
关键词	Ch3sxoy radical No2 Reaction mechanism Topological analysis of electronic density
ISSN号	0166-1280
DOI	10.1016/j.theochem.2006.07.026
通讯作者	Zheng, shijun(sjzheng@mail.hebtu.edu.cn)
英文摘要	The reactions of no2 with ch3so, ch3ss, ch3so2 and ch3s(s)o have been studied at mp2/6-311++g(d, p)//b3lyp/6-311++g (d, p) level. geometries of the reactants, intermediates (im), transition states (ts) and products have been optimized and geometries of the transition states are found for the first time. the different structures among four transition states have been discussed by the method of topological analysis of electronic density. the calculated results show that these reactions can proceed via singlet-state or triplet-state potential energy surface (pes). because of the high energy barrier of triplet pes, the singlet pes reaction is dominant. the reaction mechanisms of no2 with ch3so, ch3ss, ch3so2, ch3s(s)o are similar. on the singlet-state pes, one of o atom of no2 attacks the reactants first formed an intermediate, then the intermediate decomposed to ch3so2, ch3s(s)o, ch3so3, ch3s(s)o-2 and no. and because of the low dissociation energy of the processes, these four reactions could occur easily. (c) 2006 elsevier b.v. all rights reserved.
WOS关键词	REACTION COORDINATE ; MECHANISM ; DENSITY
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:000242051600013
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2379736
专题	中国科学院大学
通讯作者	Zheng, Shijun
作者单位	1.Hebei Normal Univ, Coll Chem, Inst Computat Quantum Chem, Shijiazhuang 050016, Peoples R China 2.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Li, Xiaoyan,Meng, Lingpeng,Zheng, Shijun. Theoretical studies on the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o[J]. Journal of molecular structure-theochem,2006,775(1-3):101-106.
APA	Li, Xiaoyan,Meng, Lingpeng,&Zheng, Shijun.(2006).Theoretical studies on the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o.Journal of molecular structure-theochem,775(1-3),101-106.
MLA	Li, Xiaoyan,et al."Theoretical studies on the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o".Journal of molecular structure-theochem 775.1-3(2006):101-106.

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