THEORETICAL AB-INITIO STUDY OF THE REACTION OF CH3SH WITH OH RADICAL

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. Usin g the additivity approximation, the results at the QCISD(T)(Full)/6-31 1 + G(2df,p) level are as follows:for the hydrogen abstraction, Delta H = -103.3 kJ mol(-1), and Delta H double dagger = -7.7 kJ mol(-1); fo r the reaction to form an adduct, Delta H = 6.0 kJ mol(-1) and Delta H double dagger = -1.3 kJ mol(-1). The implications of these results fo r the mechanism of the reaction are discussed.