超声波/零价铁协同降解氯酚类化合物的QSPR研究  

Quantitative Structure Property Relationships Study on Degradation of Chlorophenols by Ulfrasound/Fe

作　　者：戴友芝[1] 

机构地区：[1]湘潭大学化工学院,湖南湘潭411105

出　　处：《湘潭大学自然科学学报》2007年第1期65-68,共4页Natural Science Journal of Xiangtan University

基　　金：国家自然科学基金资助项目(20477034)

摘　　要：在同一反应条件下测定超声波/零价铁[简称(US/Fe)]协同降解六种氯酚类化合物的降解速率常数(k),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、logKo/w、(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的热解反应为主.(2)Fe表面的吸附作用对降解反应起决定影响,且氯酚化合物的氧化反应占主导地位.In the article, the combination of ultrasound and Fe is used to degrade six kinds of chlorophenols. Degradation rate constants were mensurated at the same conditions. Molecule structure parameters have been investigated with MOPAC2000 built in ChemOffice2004, degradation rate constants （logk） have been taken as quantitative parameter. By partial least regression （PLS）, the correlation between the logarithm value of logk and structure parameters was re- searched and quantitative structure-property relationship （QSPR） model was developed credibly. QSPR model showed that Vp, Ebomo, （ Elumo - Ehomo ）2 and Elumo - Ehomo are the main factors in degradation of chlorophenols by ulfrasound/ Fe. In this system, the degradation of chlorophenols is not maiuly in the cavitational bubble. The adsorption of Fe＇s surface is determinant in degradation of chlorophenols and the oxidation of chlorophenols is the dominant part.

关 键 词：氯酚类化合物 超声波/零价铁 降解性能 QSPR PLS 

分 类 号：X703.1[环境科学与工程—环境工程]