| 氯代芳香族化合物电化学还原特性的测定及QSPR研究 |
| 摘要点击 1413 全文点击 1189 投稿时间：2002-06-14 修订日期：2002-09-06 |
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| 中文关键词 氯代芳香族化合物 电化学还原 定量结构性质相关 |
| 英文关键词 chlorinated aromatics electrochemical reduction QSPR |
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| 中文摘要 |
| 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nCI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,为有害污染物高级还原处理技术的开发与工艺设计提供了有价值的基础数据. |
| 英文摘要 |
| 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. |
