关键词: 碳烯, 臭氧, 反应机理, 密度泛函理论

The geometries of reactants, transition states, intermediates and products of the reaction of single-state carbenes (CX~2, X=F, Cl, Br) was ozone have been optimized at the B3LYP/6-31G(d) level by using density function method. The transition states and intemediates of the reactions were verified by frequency analysis. The relative single-point energies were further calculated at the CCSD(T)/6-31G level, on the B3LYP/6-31G optimized structures. The zero point energy (ZPE) corrections and reaction's rate constants were also obtained. The results show that at the same conditions, CBr~2 reacts with ozone relative more easily and consumes more ozone than CF~2, CCl~2. Te reactions of all single-sate carbenes with ozone are strongly exothermic.

Key words: CARBENE, OZONE, REACTION MECHANISM