次硫酸二对氯苄酯异构化反应机理的量子化学研究

Quantum Chemistry Study on Rearrangement Mechanism for 4-chloro -benzoyl Sulfoxylate

用量子化学abinitio方法对反应物和产物的几何结构进行了优化 ,用QST2方法寻找到了过渡态 ,从理论上论证了次硫酸二对氯苄酯异构化反应机理 ,计算了反应活化能 。

WT5”BZ]Quantum chemistry ab initio method has been employed to optimize the geometric structures of the reactant and the product. The transition state has been found by using QST2 method. The rearrangement mechanism of 4 chlor benzgl sulfoxylate has been proved theoretically. The activation energy of the reaction has been calculated, the result indicates that it is endothermic reaction. [WT5”HZ]