| 卤代苯和苯酚衍生物的位电荷密度能和log K_(ow)与-lg LC_(50)的QSAR研究 |
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| 引用本文： | 周文富.卤代苯和苯酚衍生物的位电荷密度能和log K_(ow)与-lg LC_(50)的QSAR研究[J].有机化学,2002(9). |
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| 作者姓名： | 周文富 |
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| 作者单位： | 三明高等专科学校化生工程系 三明365004 |
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| 摘 要： | 以简易的量子化学方法计算了二十多种卤代苯和苯酚衍生物的FMO位电荷密度能 ,并进行定量结构—活性相关 (quantitativestructurebiodegradability)研究 ,获得满意的结果 .最后从生物酶促反应本质、污染物 -生物酶的轨道控制反应角度对QSAR提出新的解释
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| 关 键 词： | 卤代苯 苯酚 FMO位电荷密度能 QSAR 毒性 轨道控制 |
QSAR Study for the S_(E_i)~(HO),-lg LC_(50)and log K_(ow) of Halogeno Benzene and Phenol Derivatives |
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| ZHOU,Wen Fu.QSAR Study for the S_(E_i)~(HO),-lg LC_(50)and log K_(ow) of Halogeno Benzene and Phenol Derivatives[J].Chinese Journal of Organic Chemistry,2002(9). |
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| Authors: | ZHOU Wen Fu |
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| Abstract: | FMO potential charge density energies ( S HO E i ) of a series of halogenated benzenes and phenols were calculated by a simplified quantum chemical method. A satisfactory quantitative relationship between their structures and toxicities was obtained. This interaction between biological enzyme and the pollutants in term of orbital control effect was developed in order to explain this bio enzyme catalysis. |
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| Keywords: | halogenated benzene phenol FMO potential charge density energy QSAR toxicity orbital control effect |
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