摘要
用量子化学从头算方法 ,研究了二氧化氯 (ClO2 )的电子结构以及与苯酚反应的单电子转移机理 ,在HF/4 31G 水平上用梯度解析技术全参数优化上述反应的反应物、中间体 (过渡态 )和产物构型 ,并计算了相应构型的能量 .通过对酚氧自由基的振动频率分析 ,验证了它为平衡构型 .计算结果表明 :ClO2 在水处理条件下与苯酚的反应是按单电子转移机理进行的 ,该反应为放热反应 ,放出的能量约为 2 0 0kJ·mol- 1 .
The mechanism of the single electron transfer between chlorine dioxide(ClO 2)and phenol has been studied by using ab initio method at 4 31G level.The geometries of the reactants, intermediate, and products of the reaction have been optimized with the gradient technique.The single point energy calculations of the species have been performed by 4 31G method.The relative structure datas of the reactants,intermediate and products are given.The mechanism of the single electron transfer between ClO 2 and phenol is confirmed by ab initio calculations. The reaction is exothermic by 200 88kJ·mol -1 .
出处
《环境化学》
CAS
CSCD
北大核心
2003年第6期560-563,共4页
Environmental Chemistry
基金
国家自然科学基金资助项目 (批准号 :5 0 1 780 2 2 )
