Density function theory study on the mechanism of reaction of single-statecarbenes with ozone

The geometries of reactants, transition states, intermediates and products of the reaction of single state carbenes(CX2, X = F, Cl, Br) was ozone have been optimized at the B3LYP/6 - 31G* level by using density function metho d. The transition states and intermediates of the reactions were verified b y frequency analysis. The relative single - point energies were further cal culated at the CCSD(T)/6 - 31G* level, on the B3LYP/6 - 31G* optimized stru ctures. The zero point energy (ZPE) corrections and reaction's rate constan ts were also obtained. The results show that at the same conditions, CBr2 r eacts with ozone relative more easily and consumes more ozone than CF2, CCl 2. The reactions of all single - sate carbenes with ozone are strongly exot hermic.