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Citation: Li Wei-Xing, Zhou Xun-Jun, Cai Guo-Qiang. Structures of α-Chloromethylsulfide Radical and its Captodative Effect[J]. Acta Physico-Chimica Sinica, ;1993, 9(03): 402-405. doi: 10.3866/PKU.WHXB19930321 shu

Structures of α-Chloromethylsulfide Radical and its Captodative Effect

1.
Department of Chemical Engineering, Zhejiang Institute of Technology, Hangzhou 310014; Department of Chemistry, Hangzhou University, Hangzhou 310028; Department of Chemistry, Zhejiang University, Hangzhou 310027

Received Date: 18 December 1991
Available Online: 15 June 1993

α-chlorosulfide is one of the important organosulfur compounds. In this article, the structural parameters of α-chloromethylsulfide and its free radical are calculated by ab initio method at STO-3G and 4-31G levels. The Cl-C-S-C dihedral angles of the most stable structures both for the molecule and the free radical are about 60°. However the bond length of C—S bond and C—Cl bond in free radical are shorter than those in molecule. The △E_(cd)~K and △E_(cd)~T are -4.08 and -2.44 kJ·mol~(-1) respectively, it meansec that the electron-donating group, SCH_3, and electron-withdrawing group, Cl, lead to a minute extra stabilization, when they are bearing on the same carbon atom.
- Free radical; α-chloromethylsulfide; Captodative effect
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