Quantitative structure property relationships study on degradation of chlorophenols by US/Fe
超声波/零价铁(US/Fe)协同降解氯酚类化合物的QSPR研究

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.