净水技术2013，Vol.32Issue(4)：5-9,5.
Fenton法对有机物降解的定量构效关系
Quantitative Structure-Activity Relationship for Organic Compounds Degradation under Fenton Process
摘要
Abstract
12 organic compounds,including azobenzene,anthraquinone,2-chlorophenol,metanil yellow,benzene sulfonic acid,nitrobenzene,2-nitroaniline,4-aminobenzene sulfonic acid,4-(dimethylamino) benzaldehyde,methyl red,2,4-dinitrophenylhydrazine and m-cresol purple,were treated by Fenton process and the relationship between the color removal rate of compounds and the structures was analyzed.9 quantum chemical parameters were calculated by Gaussian 09 DFT B3LYP/6-31 lg (d,p) for each organic compound,including the dipole moment,energy,natural bond orbital,surface area (grid) and the volume of compounds.The relationship between all these quantum chemical parameters and the color degradation rate constant was also studied.The results show that the dipole moment (μ),the energy of the lowest unoccupied molecular orbital (EuMo) and the most negative partial charge on carbon atoms qc-is highly correlated to the color degradation rate constant of compound.Quantitative structure-activity relationship (QSAR) models can be studied based on this research.关键词
Fenton法/色度去除率/定量构效关系/量子化学软件高斯09/量子化学参数Key words
Fenton process/color removal rate/quantitative structure-activity relationship/ gaussian09/quantum chemical parameters分类
资源环境引用本文复制引用
张亚南,李亚红,申哲民,欧阳创,贾丽娟..Fenton法对有机物降解的定量构效关系[J].净水技术,2013,32(4):5-9,5.基金项目
国家自然科学基金,有毒有机污染物氧化降解性能与分子参数间的普适性规律及理论模型(21177083) （21177083）
