Kinetic modeling for hydrogen-abstraction reaction of methylcyclohexane with the CH3 radical

► Reaction mechanism and kinetics of CH3+MCH are studied using quantum computation. ► Nine transition structures are identified for the CH3+MCH reaction. ► Torsional modes are included in the calculation of rate constants. ► Estimate 3-parameter Arrhenius equation of each channel in a wide temperature range. ► Temperature-dependent branching ratio for each reaction channel is determined.