Thermal decomposition of ethanol. III. A computational study of the kinetics and mechanism for the CH₃+C₂H₅OH reaction

The thermal decomposition of ethanol was investigated by the modified Gaussian-2 method. The conventional and variational transition state theory with quantum-mechanical tunneling corrections were used to predict rate constants and branching ratios for the three lower-energy H-abstraction reactions. The H-abstraction reactions were indicated to be more favorable than the OH-transfer and CH₃-for-H processes. The results show that CH ₄+CH₃CHOH is dominant up to 800 K after which CH ₄+CH₂CH₂OH becomes competitive whereas CH ₄CH₃CH₂O remains noncompetitive throughout the temperature range studied.