Abstract
In the present work, the reaction mechanisms for thermal decomposition of cyclohexane in the gas phase have been investigated using quantum chemical calculations and transition-state theory. Three series of reaction schemes containing 38 elementary reactions are proposed. The geometry optimization and vibrational frequencies of reactants, transition states, and products are determined at the BH&HLYP/cc-pVDZ level, while energies are calculated at the CCSD(T)/cc-pVDZ level. The rate constants for the reactions without transition states, including the initial steps of cyclohexane decomposition (C–C bond scission or C–H bond scission), are obtained by the canonical variational transition-state theory (CVT), while the rate constants for the other reactions with saddle-point transition states are obtained by the conventional transition-state theory (TST) in the temperature range of 300–3000 K. The rate constants are in good agreement with data available from the literature. The kinetic parameters in the modifi...
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