关键词: 三氟化氯, 环氧丙烷, 密度泛函理论, 反应路径

Using the density functional theory (DFT), the reaction of chlorine trifluoride with propylene oxide was studied. At the B3PW91/6-31+G(d,p) level of DFT, the geometries of all species (reactants, transition states, and products) were optimized and the vibration frequencies and zero point vibrational energies (ZPVE) were calculated. All the energies of the species were obtained with the CCSD(T)/6-31+G(d,p)//B3PW91/6-31+G(d,p) method and ZPVE correction. The calculated results suggest that the reaction had various channels, yielding the products of C3H5O radical, C1F2 radical, and HF. The main reaction channel was C3H6O +C1F3→TS7→P2 (C3H5O +HF+ C1F2), the corresponding activation energy was 16.81 kJ/mol.

Key words: chlorine trifluoride, propylene oxide, density functional theory, reaction channel