染料结构-光催化降解活性关系初步研究

Correlation of structural and photocatalytic degradation rate parameters for dyes

以近20种水溶性染料为研究对象,选择正辛醇-水分配系数(Kow)、分子最高占据轨道能(EHOMO)及分子最低空轨道能(ELUMO)等理化参数,建立了染料的定量结构-光催化降解反应活性关系模型,得到定量关系式为:lgk=0.01628×lgKow+0.13246×(ELUMO-EHOMO)-2.14856,很好地表示反应活性与结构之间的定量关系,为水溶性染料的光催化降解活性预测提供了有效的工具。

A quantitative structure-activity relationship （QSAR） study was performed on 20 dyes. The structural parameters, Kow （ distribution coefficient between octanol and water）, EHOMO （energy of highest occupied molecular orbital） and ELUMO （energy of lowest unoccupied molecular orbital） for the dyes were estimated using commercial software packages the first order removal rate constant （k）, as the activity parameter, was estimated from the experimental data of the respective photodegradation run. The QSAR model for the dyes established by multi-variable linear regression is：lgk=0. 016 281gKow＋ 0. 132 46（ELUMO-EHOMO）-2. 148 56. The experimental ks for the 20 dyes agree well with the model predictions.