CF_3与NO_2自由基反应机理的量子化学研究

Quantum Chemical Study on the Mechanism of RadicalReaction of CF3 with NO_2

用参数化的量子化学计算方法(MINDO/3法)较详细地研究了CF_3与NO_2自由基反应的机理.结果表明该反应分两步完成,速度控制步聚的活化能为53.413kJ·mol^(-1).

:MINDO/3 MO method (UHF calculations) has been used to study the mechanism of radical reaction of CF3 with NO2. The results obtained show that this reaction takes place according to two steps,and that the activation energy of the rate-determining step is egual to 63-413 kJ·mol-1.