Using the density functional theory (DFT), the reaction mechanism of C₄H₇ with O₂ was studied. At B3LYP/6-31G(d,p) level, the geometries of all species (reactants, transition states and products) were optimized and the vibration frequencies as well as zero point vibration energies (ZPVE) were also calculated. All the energies of the species were obtained with the correction of ZPVE. The calculated results suggest that the main pathways of the reaction were the decomposition of the three epoxy intermediates that were obtained first. Carbonyl compound was the main product, and a little CO was also obtained.

Key words: C₄H₇, density functional theory, reaction channel