环境污染物氯代芳香族化合物构效的研究  

The QSPR research on the environmental contaminants of chlorinated aromatic compounds

作　　者：陈艳[1] 堵锡华[1] 蔡可迎[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221006

出　　处：《计算机与应用化学》2009年第1期52-56,共5页Computers and Applied Chemistry

基　　金：江苏省"青蓝工程"科研基金资助项目(QL20072;QL200512);徐州工程学院重点科研基金项目(XKY2007105).

摘　　要：卤代芳香族化合物是一类持久性环境污染物，通过拓扑方法探讨该化合物的还原电位与分子结构的关系，发现氯代芳香族化合物的还原电位与最低未占据分子轨道能（ELUMO）、氯在分子中的位置和分子的大小有关，提出一个既能表征氯代芳香族化合物结构与还原电位之间关系，又能预测还原电位的定量关系式的模型，ERE=0．0087^1X-0．6569ELUMO-2．4689，相关系数为0．9542。该模型稳定性和预测能力俱佳，它为有害污染物还原处理技术的开发和工艺设计提供了有价值的基础数据。运用多元回归分析，取得良好的结果。Chlorinated aromatic compounds, an important kind of toxic pollutant, are persisted in the environment and accumulated in many species. Based on the chemical topology and characteristics of the molecular structure, a quantitative relation between the reduction potential of chlorinated aromatic compounds and their molecular structure was developed, which could be used not only to characterize the quantitative relation of structure and reduction potential, but also to predict the reduction potential of chlorinated aromatic compounds, ERE = 0. 0087^1X -0. 6569ELUMO -2. 4689, r = 0. 9542. The result indicated that there was significant correlation between reduction potential and the energy of the lowest unoccupied molecular orbital, the position of chlorine atoms in molecule and big or small of molecular. The model with good stability and predictability, and it provided valuable basic data for designing and optimizing treatment process. The results obtained from multiple regressions are satisfactory.

关 键 词：还原电位 定量结构/性质相关性 氯代芳香族化合物 连接性指数 原子特征值 

分 类 号：X13[环境科学与工程—环境科学] O6-39[理学—化学]