零价铁降解氯代有机污染物的QSPR研究

THE QSPR INVESTIGATION OF THE DEGRADATION OF CHLORINATED CONTAMINATION BY ZERO-VALENT IRON

利用密度泛函理论B3LYP/6-31G(d)水平计算氯代有机污染物绝热电子亲合能(EAad)、垂直电子亲合能(EAvert)及C—Cl键键离解能(BDE),据此研究零价铁对该类化合物脱氯降解的定量结构-性质关系(QSPR).结果表明,描述符EAad和BDE所建QSPR模型效果均较好,同时EAad可以很好地体现还原过程,BDE则对于降解途径预测具有较大价值.

The values of EAad, EAvert and BDE for a set of chlorinated contaminants were calculated at B3LYP/6- 31G（d） level of Density Functional Theory. On the basis of these descriptors, the Quantitive Structure- Property Relationships （QSPR） of the dechlorination of these compounds by zero-valent iron were investigated. The results show that the QSPR models based on these descriptors are very powerful except EAvo.. And EAad reflects the process of deoxidization very well while BDE is quite valuable for the prediction of pathway of the degradation.