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- W2101252372 abstract "The structures, stabilities and the isomerization reactions of CH3SO2 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-CH3OSO, trans-CH3OSO and CH3SO2 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." @default.
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- W2101252372 date "2010-07-01" @default.
- W2101252372 modified "2023-09-23" @default.
- W2101252372 title "Isomerizations of CH3SO2: Quantum Chemistry and Topological Study" @default.
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- W2101252372 doi "https://doi.org/10.1002/cjoc.201090168" @default.
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