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	Theoretical investigation on stability and isomerizations of ch3so isomers
	Li, Xiaoyan; Fan, Hongmin; Meng, Lingpeng; Zeng, Yanli; Zheng, Shijun
刊名	Journal of physical chemistry a
	2007-03-29
卷号	111期号:12页码:2343-2350
ISSN号	1089-5639
DOI	10.1021/jp067435e
通讯作者	Zheng, shijun(sjzheng@mail.hebtu.edu.cn)
英文摘要	The stability and isomerizations of ch3so isomers have been investigated at b3lyp/6-311g(d,p), mp2/6-311g(d,p), qcisd/6-311g(d,p), and ccsd(t)/6-311g(d,p) levels. geometries of isomers and transition states (ts) have been optimized at the b3lyp/6-311g(d, p) level. vibration analysis and the intrinsic reaction coordinate (irc) calculated at the same level have been applied to validate the connection of the stationary points. the four different methods give similar results: 11 isomers and 9 isomerization channels were found. ch3so and ch2(s)oh are the most stable species among the 11 isomers. furthermore, the breakage and formation of the chemical bonds in isomerization reactions have been discussed by the topological analysis method of electronic density. the "energy transition state (ets)" and the "structure transition state (sts)" of all the isomerizations have been found. the topological analysis shows that the relative positions of ets and sts are determined by reaction energy. the nonplanar four-member ring structure transition state (sts), which was first found in this paper, extended the concept of ring sts.
WOS关键词	ATMOSPHERIC OXIDATION ; DIMETHYL SULFIDE ; NO2 ; SE ; MOLECULES ; MECHANISM ; KINETICS
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000245083600012
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2380302
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 Quantum Chem, Shijiazhuang 050016, Peoples R China 2.Tianjin Inst Power Sources, Tianjin 300381, Peoples R China 3.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Li, Xiaoyan,Fan, Hongmin,Meng, Lingpeng,et al. Theoretical investigation on stability and isomerizations of ch3so isomers[J]. Journal of physical chemistry a,2007,111(12):2343-2350.
APA	Li, Xiaoyan,Fan, Hongmin,Meng, Lingpeng,Zeng, Yanli,&Zheng, Shijun.(2007).Theoretical investigation on stability and isomerizations of ch3so isomers.Journal of physical chemistry a,111(12),2343-2350.
MLA	Li, Xiaoyan,et al."Theoretical investigation on stability and isomerizations of ch3so isomers".Journal of physical chemistry a 111.12(2007):2343-2350.

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