Theoretical ab initio study of the reaction of CH3SH with OH radical
- 1 January 1995
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 91 (21) , 3783-3785
- https://doi.org/10.1039/ft9959103783
Abstract
The title reaction has been studied using high-level ab initio methods. Mechanisms of both hydrogen abstraction from the sulfur atom by OH, and addition of OH to the sulfur atom in CH3SH have been studied. Using the additivity approximation, the results at the QClSD(T)(Full)/6–311 + G(2df,p) level are as follows: for the hydrogen abstraction, ΔH=– 103.3 kJ mol–1, and ΔH≠=–7.7 kJ mol–1; for the reaction to form an adduct, ΔH= 6.0 kJ mol–1 and ΔH≠=–1.3 kJ mol–1. The implications of these results for the mechanism of the reaction are discussed.Keywords
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