| 染料结构-光催化降解活性关系初步研究 |
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| 引用本文： | 漆新华,韩哲楠,庄源益,余颖,李家麟.染料结构-光催化降解活性关系初步研究[J].环境污染与防治,2006,28(9):652-654. |
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| 作者姓名： | 漆新华 韩哲楠 庄源益 余颖 李家麟 |
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| 作者单位： | 南开大学环境科学与工程学院,天津,300071;华中师范大学纳米研究中心,湖北,武汉,430079 |
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| 摘 要： | 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＝0.016 28×lgKow 0.132 46×(ELUMO-EHOMO)-2.148 56,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.
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| 关 键 词： | 染料 光催化降解 定量结构-活性关系 QSAR |
| 修稿时间： | 2005-10-19 |
Correlation of structural and photocatalytic degradation rate parameters for dyes |
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| Qi Xinhua,Han Zhenan,Zhuang Yuanyi,Yu Ying,Li Jialin.Correlation of structural and photocatalytic degradation rate parameters for dyes[J].Environmental Pollution & Control,2006,28(9):652-654. |
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| Authors: | Qi Xinhua Han Zhenan Zhuang Yuanyi Yu Ying Li Jialin |
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| Abstract: | A quantitative structure-activity relationship (QSAR) study was performed on 20 dyes. The structural parameters, K_ ow (distribution coefficient between octanol and water), E_ HOMO (energy of highest occupied molecular orbital) and E_ LUMO (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 28lgK_ ow + 0.132 46(E_ LUMO-E_ HOMO)-2.148 56.The experimental ks for the 20 dyes agree well with the model predictions. |
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| Keywords: | Dyes Photocatalytic degradation Quantitative structure and activity relationship QSAR |
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