超声波/零价铁(US/Fe)协同降解氯酚类化合物的QSPR研究

在同一反应条件下测定US/Fe协同降解6种氯酚类化合物的降解速率常数(κ).采用软件Chemoffice2005内置的MOPAC2002计算氯酚类化合物的分子结构参数,运用偏最小二乘(PLS)回归分析方法,对氯酚类化合物进行定量结构-性质相关(QSPR)研究,得到预测性较好的模型.模型结果显示,影响US/Fe协同降解性能(logK)的主要因素是Vp、Ehomo、logKow、(Elumo-Ehomo)2和Elumo-Ehomo.推测在US/Fe协同体系中:(1)氯酚类化合物的降解反应不是以空化泡内热解反应为主;(2)Fe表面的吸附作用对降解反应起决定影响,且氯酚化合物与·OH的氧化反应占主导作用.

Quantitative structure property relationships study on degradation of chlorophenols by US/Fe

In the article, the combination of ultrasound and Fe is used as a means to degrade six kinds of chlorophenols. Degradation Rate constants were determined with the same experimental conditions. Molecule structure parameters were investigated with MOPAC2002 built in ChemOffice2005. By partial least regression (PSL), the correlation of the logarithm value of K and structure parameters were researched and quantitative structure property relationship (QSPR) model was developed credibly. Analytical results of PLS showed that Vp, Elumo, (Elumo-Ehomo)2 and Elumo-Ehomo are the main factors in degradation of chlorophenols by US/Fe. Based on the analytical results, it is concluded that the chlorophenols are not degraded by sonolysis in the cavitational bubble but by the adsorption on Fe's surface and the oxidation of ·OH.