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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(E_(LUMO))、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,E_(RE)=0.0087~1 X-0.6569E_(LUMO)-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。
Halogenated aromatic compounds are a kind of persistent environmental pollutants. The relationship between reduction potential and molecular structure of the compounds is discussed by topological methods. It is found that the reduction potential of chlorinated aromatic compounds and the lowest unoccupied molecular orbital energy (E LUMO) ), The position of chlorine in the molecule is related to the size of the molecule, a model that can not only characterize the relationship between the structure of the chloroaromatic compound and the reduction potential but also predict the reduction potential is proposed. E RE = 0.0087 ~ 1 X-0.6569E_ (LUMO) -2.4689 with a correlation coefficient of 0.9542. The stability and predictability of the model are excellent, which provides valuable basic data for the development and process design of the harmful pollutant reduction treatment technology. Use multiple regression analysis to achieve good results.