氯代芳香族化合物电化学还原特性的测定及QSPR研究  

Determination and QSPR Study on the Electrochemical Reduction Cha-racteristics of Chlorinated Aromatic Compounds

作　　者：魏东斌[1] 胡洪营[1] 平本兴正 藤江幸一 

机构地区：[1]清华大学环境科学与工程系环境模拟与污染控制国家重点联合实验室,北京100084 [2]日本丰桥技术科学大学生态工程系

出　　处：《环境科学》2003年第2期19-22,共4页Environmental Science

基　　金：国家重点基金研究项目 (G19990 4 5 711)

摘　　要：运用定量结构 性质相关技术研究了萘、联苯、苯、苯酚等 4类共 87种氯代芳香族化合物的电化学还原特性与分子结构间的定量关系 .结果表明 ,化合物的还原电极电位除了与最低未占据分子轨道能ELUMO有显著相关性以外 ,还与分子中氯原子个数nCl存在一定相关性 ,从而揭示了氯代芳香族化合物电化学还原的内在规律 。The relationship between the reduction characteristics and molecular structure of 87 chlorinated aromatics including naphthalenes, biphenyls, benzenes and phenols was studied by using quantitative structure property relation ship technique. The result indicated that there was significant correlation between reduction potential and the energy of the lowest unoccupied molecular orbital and the number of chlorine atoms in molecule. The study threw more light on the nature of reduction process, and provided valuable basic data for designing and optimizing treatment process.

关 键 词：氯代芳香族化合物 电化学还原 定量结构-性质相关 

分 类 号：X13[环境科学与工程—环境科学]