单重态二溴代乙叉重排反应的量子化学研究

Study on the rearrangement reaction of singlet dibromovinylidene using AM1 method of quantum chemistry

采用量子化学中的ＡＭ１ 方法研究了单重态二溴代乙叉重排反应的机理．结果发现， 该重排反应经过１ 个三元环过渡态．根据计算结果，详细研究了该反应的热力学及动力学函数．

The mechanism of the rearrangement reaction of singletdibromovinylidene has been studied using AM1 method of quantum chemistry. The result shows that the transition state of the rearrangement reaction is a three-member ring structure. According to the results of AM1, the thermodynamic and kinetic properties of the rearrangement reaction have been calculated