微波辅助-光催化降解氯酚的QSPR研究

QSPR Study on the Degradation of Chlorophenols by a Microwave Assisted Photocatalytic System

本文运用PM3算法计算得到氯酚(CPs)的分子结构参数,并结合光解速率进行PLS分析,建立了速率与量子化参数之间的关系模型,模型的Q2cum分别为0.8776和0.9545(>0.5),具有良好的预测能力。研究结果表明,参数Ehomo、Elumo+Ehomo、Elumo、N、Mw、Elumo-Ehomo、(Elumo-Ehomo)2是决定CPs光解速率的主要因素;CPs的光解速率随Ehomo、Elumo+Ehomo、Elumo、Elumo-Ehomo、(Elumo-Ehomo)2的增大而增大,随N、Mw的增大而减小。

By the use of partial least squares（PLS） method, two models for the degradation rate constants of sing in the MW assisted photocatalyticix kinds of CPs were successfully developed while react degradation system and MW assisted photodegradation system, Q2com of the two models are 0. 8776 and 0. 9545 respectively（〉0.5）. The results show that it is mainly the Ehomo Elomo＋Ehomo Elumo N, Mw, Elumo-Ehomo and （Elumo-Ehomo）2 that determine the degradation rate constants of CPs. Increasing Ehomo, Elomo ＋ Ehomo Elumo Elomo-Ehomo and （Elomo-Ehomo）^2 leads to increase of rate constants. Increasing N,Mw leads to decrease of the rate constants.