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对单、三重态CBr_2与CH_3OH的多通道反应进行了理论计算.在B3LYP/6-311G*水平上优化了势能面上构型并进行了构型确认.计算了各物种经零点能校正的CCSD(T)能量.结果表明,单重态CBr_2既可以与O—H键插入生成1,1-二溴代甲醚P1(CH_3OCHBr_2),也可以与C—H键插入生成2,2-二溴代乙醇P3(Br_2HCCH_2OH).同时,存在单重态CBr_2与CH_3OH抽提双氢生成P_(abs)(CH_2O+CH_2Br_2)的反应.采用统计热力学及Wigner校正的Erying理论研究了主反应通道的热力学及动力学性质,并对反应通道上的关键点进行了NBO和AIM分析.
The multichannel reactions of single and triplets CBr_2 and CH_3OH have been theoretically calculated.The configuration of the potential energy surface is optimized and confirmed at the B3LYP / 6-311G * level.The CCSD (T) energy. The results show that the singlet CBr_2 can be inserted with the O-H bond to generate 1,1-dibromomethyl ether P1 (CH_3OCHBr_2), or with the C-H bond to generate 2,2-dibromo (Br_2HCCH_2OH) .At the same time, there exists the reaction of singlet CBr_2 and CH_3OH extraction of dihydrogen to generate P_ (abs) (CH_2O + CH_2Br_2) .The thermodynamics of the main reaction channel and the thermodynamics of Wigner correction Kinetic properties and NBO and AIM analysis of the key points on the reaction channel.