水溶性偶氮染料光催化降解性质的定量构效关系  

Quantitative relationships between photocatalytic degradation and structure of azo dyes

作　　者：刘春燕[1] 董永春[2] 

机构地区：[1]天津工业大学计算机技术与自动化学院,天津300160 [2]天津工业大学纺织学院,天津300160

出　　处：《天津工业大学学报》2007年第1期46-49,共4页Journal of Tiangong University

基　　金：中科院环境水化学国家重点实验室开放基金课题(2005-01);本校"十五"投资纺织学科项目(5201040102)

摘　　要：使用草酸铁络合物／过氧化氢光催化氧化体系对32种水溶性偶氮染料进行光催化氧化降解反应,通过选择分子结构描述符和应用多元回归分析方法对其光催化降解性质中的脱色率和半衰期进行了定量构效(QSPR)研究．结果表明,染料分子结构描述符MW／S值、芳香环数目偶氮基数目和与L／O值与脱色率和半衰期之间存在着较好的线性相关性,其中MW／S值和偶氮基数目对脱色率和半衰期的贡献最为显著;所获得的QSPR定量关系模型可用于计算和估计水溶性阴离子偶氮染料的理论脱色率和半衰期．The photocatalytic degradations of 32 water-soluble azo dyes were carried out using ferric oxalate complexes/ H202. Also QSPR studies on the photocatalytic degradation properties including decoloration value and halftime of the dyes were conducted by selecting molecular descriptors and multi-linear regression analysis. The resuits indicate that there is the significant linear correlation between the decoloration value and half-time and molecular descriptors, especially MW/S and number of azonic groups of azo dyes. Moreover, a QSPR model of azo dyes was achieved and used for calculation of predicted decoloration value and half-time of the dyes.

关 键 词：偶氮染料 光催化 降解 定量关系 

分 类 号：X791[环境科学与工程—环境工程] TP399[自动化与计算机技术—计算机应用技术]