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

以偶氮苯、蒽醌、2-氯苯酚、皂黄、苯磺酸、硝基苯、邻硝基苯胺、对氨基苯磺酸、对二甲氨基苯甲醛、甲基红、2,4-二硝基苯肼、间甲酚紫等12种不同结构的有机化合物为研究对象,得到Fenton法处理条件下有机物以色度为表征的降解率,即色度去除率,初步分析了有机物以色度为表征的降解速率常数与有机物结构的关系。随后运用化学软件Gaussian09软件的密度泛函理论B3LYP/6-311g(d,p)方法计算得出12种有机化合物的9个量子化学结构参数,对有机物以色度为表征的降解速率常数与结构参数之间的关系进行分析,结果表明有机物的偶极距μ、结构体系内C原子NBO电荷最小值qc-、最低未占有轨道能ELUMO三个量子化学参数与其有机物以色度为表征的降解速率常数显著相关,据此可为开展Fenton法降解有机物构效关系的定量建模研究奠定理论基础。

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 relation- ship between all these quantum chemical parameters and the color degradation rate constant was also studied. The results show that the dipole moment （ix）, the energy of the lowest unoccupied molecular orbital （ELL^O） 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.