Ramberg–Bäckland reaction of α-chloromethyl methyl sulfone: A DFT study

The mechanisms of decomposition of α-chloromethyl methyl sulfone (CH 2ClSO 2CH 3) uncatalyzed and catalyzed by hydroxide ion have been studied by using the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level. The computational results indicate that the decomposition of α-chloromethyl met...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2010-06, Vol.950 (1), p.41-45
Main Authors: Zhang, Hui, Zhang, Lan-Xiang, Yang, Fei, Liu, Feng-Ling
Format: Article
Language:English
Subjects:
B3LYP/6-311+G(d,p)
Energy barrier
Ramberg–Bäckland reaction
Transition state
α-Chloromethyl methyl sulfone
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Summary:The mechanisms of decomposition of α-chloromethyl methyl sulfone (CH 2ClSO 2CH 3) uncatalyzed and catalyzed by hydroxide ion have been studied by using the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level. The computational results indicate that the decomposition of α-chloromethyl methyl sulfone uncatalyzed is with two steps, and catalyzed by hydroxide ion is via three steps. The computational results show that the decomposition of α-chloromethyl methyl sulfone catalyzed by hydroxide ion namely Ramberg–Bäckland reaction is much easier.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2010.03.022