Theoretical Study on the Structure and Isomerization of CH3SB

摘要

The structure and mechanism of isomerization of CH3SB have been studied by using DFT method at the B3LYP/6-311G** level. The computational results reveal that the energy of singlet state of CH3SB is lower than that of triplet state, so the former should be the ground state. Two transition states of isomerization of singlet state of CH3SB have been determined at the B3L-YP/6311G** level, too. The methyl linked to sulfur atom is first transferring to the boron atom, to which the hydrogen atom of methyl is then transferring. According to the results of this paper, reaction paths of isomerizations of CH3SB are studied thoroughly with IRC method.