MCSCF study on the IRC and the dynamic properties of the dehydrogenation reaction of vinyl radicals

Abstract

The intrinsic reaction coordination (IRC) for the dehydrogenation reaction of vinyl radicals was traced by means of MCSCF/6-31G (210 configurations). The activation barrier of this reaction is 40.0 kcal mon −1. Using the zero-point energy correction, the activation energy is 33.5 kcal mol −1, which is in much better agreement with the experimental value (31.5 kcal mol −1). The rate constants at five temperatures from 800 to 1200 K were calculated by CVT, ICVT and μ VT. The reverse process is also discussed.