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Isomerizations of CH 3 SO 2 : Quantum Chemistry and Topological Study
Author(s) -
Li Xiaoyan,
Meng Lingpeng,
Zeng Yanli,
Zheng Shijun
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090168
Subject(s) - chemistry , isomerization , ring (chemistry) , quantum chemical , double bond , atom (system on chip) , crystallography , planar , computational chemistry , transition state , cis–trans isomerism , stereochemistry , molecule , catalysis , organic chemistry , computer graphics (images) , computer science , embedded system
The structures, stabilities and the isomerization reactions of CH 3 SO 2 isomers in a doublet electronic state have been studied at B3LYP/6‐311+ +G (d,p), MP2/6‐311++G (d,p) and CCSD(T)/6‐311++G (d,p) levels. The three different levels of calculation give the similar results: thirteen minimum isomers were located and they were connected by eleven transition states. Among the thirteen isomers, cis ‐CH 3 OSO, trans ‐CH 3 OSO and CH 3 SO 2 are the most stable species, and they should be detected easily in experiment. This is well consistent with the experimental result. These isomers could isomerize to each other by chemical bond vibration, chemical bond rotation and atom migration. The non‐planar ring structure transition state (STS), which was found in this paper, extended the concept of ring STS to the non‐planar systems.