Thermal decomposition of iso-propanol: First-principles prediction of total and product-branching rate constants

Abstract

The kinetics and mechanisms for the thermal decomposition of iso-C3H7OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. As such, different types of H2- and CH4-molecular elimination processes were found, but they were unimportant throughout the temperature range investigated. The computed result for the formation of CH3+CH3C(H)OH accounts well for said experimental results.