| 氯酚类污染物的光催化降解活性与结构参数的关系研究 |
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| 引用本文： | 李凡修,陆晓华,梅平.氯酚类污染物的光催化降解活性与结构参数的关系研究[J].计算机与应用化学,2007,24(2):149-151. |
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| 作者姓名： | 李凡修 陆晓华 梅平 |
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| 作者单位： | 华中科技大学环境科学与工程学院 湖北(李凡修)，华中科技大学环境科学与工程学院 武汉(陆晓华)，长江大学化学与环境工程学院 430074(梅平) |
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| 基金项目： | 国家863高技术研究发展计划项目(2002AA601300)，湖北省教育厅项目(B200612013) |
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| 摘 要： | 为进一步阐明光催化降解常数与氯酚类的分子结构关系,引入灰色关联分析方法,运用灰色关联理论,通过均值化处理使相关因子的实验数据无量纲化,计算出作为描述符的14种结构参数对于光催化降解常数影响程度的排序,并结合变量的物理意义作简要分析,结果表明,对光催化影响最大的参数是偶极距、(E_(lumo)-E_(homo))~2、E_(lumo)-E_(homo)、E_(homo)、E_(lumo) E_(homo)及碳原子的平均静电荷。
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| 关 键 词： | 灰色理论 灰色关联分析 光催化 结构参数 |
| 文章编号： | 1001-4160（2007）02-149-151 |
| 修稿时间： | 2006-05-212006-08-16 |
Correlativity study between structural parameters of CPs and its photocatalysis activity |
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| Li Fanxiu,Lu Xiaohua,Mei Ping.Correlativity study between structural parameters of CPs and its photocatalysis activity[J].Computers and Applied Chemistry,2007,24(2):149-151. |
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| Authors: | Li Fanxiu Lu Xiaohua Mei Ping |
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| Abstract: | The rate constant of photocatalytic degradation and molecular structures relationship of chlorphenols(CPs)was complicated and the conventional regression methods usually can not yield a satisfied solution to it.To elucidate the relationship between the photo- catalytic activity and molecular structures of CPs,grey relationship analysis approach was introduced.The experimental data of some relevant factors are made dimensionless by the way of an averaging procedure.The magnitudes of fourteen quantum chemical parameters is calculated from the view of their effects on photocatalysis activity.The physical meanings of variable were considered briefly for the result analysis.Six parameters of largest magnitudes were obtained,namely,the Dipole monment,(E_(lumo)-E_(homo))~2,E_(lumo)-E_(homo),energry of highest unoccupied molecular orbit(E_(homo)),E_(humo) E_(homo)and the average net charge of C atom. |
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| Keywords: | grey theory grey relationship analysis photocatalysis structural parameter |
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