Abstract
An exhaustive and theoretical analysis for the CH3SH + HOO• and CH3CH2SH + HOO• reactions has been examined using quantum chemistry theory. The potential energy surface was obtained by the CCSD(T)/CBS//M06-2X/cc-pVTZ level of theory. The overall rate coefficients have been calculated and the energetics and reaction enthalpies were also calculated. Two kinds of reaction channels have been analyzed: hydrogen abstraction channel and CH3-transfer channel. The calculated kinetics demonstrate that the hydrogen abstraction from the CH3 group in CH3SH and the CH2 group in CH3CH2SH are major channels at low temperature region. However, the CH3-transfer channels become competitive reaction channels with the increase in temperature.
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