ABSTRACT
The next calculation methods: DFT B2PLYP, ab initio CASSCF, MRMP2, coupledcluster CCSD calculations were applied to the study of the reactivity of the C=C bond of 1-monofluorethylene, 1-monochloroethylene, 1,1-difluorethylene, 1,1-dichloroethylene in reaction with ozone, aug-cc-pVDZ basis sets were used. Concerted and nonconcerted additions were investigated. It was shown that method ССSD is the best for modeling of reaction characteristics, MRMP2 results do not correspond to experiment in each case due to partial optimization. Once polar substituent is present, role of nonconcerted mechanism is greater – about 50% in 1,1-difluorethylene, 98% in 1,1-dichloroethylene.
