摘要
The SET mechanism between chlorine dioxide （ClO2） and phenol was studied by using ab initio method at 4-31G* level. Geometries of the reactants, intermediate and products of the reaction were optimized and the single point energy calculations of the species were performed. The relative structure data of the reactants, intermediate and products are given.The SET mechanism between ClO2and phenol was confirmed by ab initio calculations. The reaction is exothermic about 200 88 kJ/mol.
The SET mechanism between chlorine dioxide (ClO_2) and phenol was studied by using ab initio method at 4-31G~* level. Geometries of the reactants, intermediate and products of the reaction were optimized and the single point energy calculations of the species were performed. The relative structure data of the reactants, intermediate and products are given.The SET mechanism between ClO_2and phenol was confirmed by ab initio calculations. The reaction is exothermic about 200 88 kJ/mol.
基金
SponsoredbytheNationalNaturalScienceFoundationofChina(GrantNo .5 0 1780 2 2 )
关键词
苯酚
CLO2
二氧化氯
单电子转移
废水处理
chlorine dioxide (ClO_2)
phenol
single electron transfer
ab initio calculation
