H-酸型偶氮染料光氧化脱色反应的QSPR研究  

Quantitative Structure Property Relationships on Decoloration of Azo Dyes Based on H-acid by Photo-assistant Oxidation

作　　者：刘春燕[1] 董永春[2] 朱红星[2] 刁倩倩[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]天津工业大学材料科学与化学工程学院,天津300160

出　　处：《染料与染色》2004年第6期381-383,357,共4页Dyestuffs and Coloration

基　　金：天津市自然科学基金(043605911)天津市商等学校科技发展基金(20031007)

摘　　要：使用草酸铁／H_2O_2作为脱色剂对12种H-酸型偶氮染料进行光助氧化脱色反应，通过选择分子结构描述符和线性回归分析的方法对染料脱色反应半衰期T1／2及其分子结构进行了QSPR研究研究结果表明，对于所涉及的12种水溶性阴离子H-酸型偶氮染料，大多数染料的半衰期都在2～4分钟的范围内，分子结构描述符MW/S对半衰期的贡献最为显著，而芳香环数目和偶氮基数目对半衰期的贡献则不显著而对于典型H-酸型偶氮染料，其分子结构和脱色性能之间存在着更好的定量关系，三个分子结构描述符都成为对半衰期贡献的显著影响因素。Photo-assitant decoloration of 12 azo dyes based on H-acid with ferrous oxalate complex/H_2O_2 was carried out and half-times (T_(1/2)) of their decoloration were obtained by using chemical kinetic method. And then QSPR studies on decoloration of these dyes were conducted by selection of molecular descriptors and linear regression analysis. The results indicated that decoloration T_(1/2) of the dyes usually varied between 2 and 4min for the series of dyes studied, more importantly, the level was generally proportional to molecular descriptors, especially MW/S (molecular weight/sulphonate groups). Whereas, the number of azo bonds and the number of aromatic rings in dye molecules had a little effect on their decoloration T_(1/2). For typical azo dyes based on H-acid, there was a good quantitative relationship between decoloration and structures, three molecular descriptors of the dyes were the key factors affecting the decoloration T_(1/2).

关 键 词：偶氮染料 光助氧化 脱色QSPR 

分 类 号：X791[环境科学与工程—环境工程]