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Isomerizations of CH3SO2: Quantum Chemistry and Topological Study

โœ Scribed by Xiaoyan Li; Lingpeng Meng; Yanli Zeng; Shijun Zheng

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
164 KB
Volume
28
Category
Article
ISSN
0256-7660

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โœฆ Synopsis

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.

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