| 硝基苯化合物对江水细菌毒性的量子化学研究 |
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| 引用本文： | 黄鸿新.硝基苯化合物对江水细菌毒性的量子化学研究[J].肇庆学院学报,1999(3). |
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| 作者姓名： | 黄鸿新 |
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| 作者单位： | 西江大学总务处 讲师肇庆市526061 |
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| 摘 要： | 本文应用CNDO/2方法对21个硝基苯化合物的量化指数进行了计算,经相关分析和回归分析,得到分子结构对江水细菌毒性的构效关系.结果表明:化合物对江水细菌毒性与取代基的种类和位置有关,化合物接受电子的能力越强,则毒性越大.根据本文所得的QSAR方程可预测硝基苯化合物对江水细菌的毒性.
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| 关 键 词： | 硝基苯化合物 CNDO/2方法 江水细菌 QSAR |
Quantum Chemistry Studies on Bacteria Toxicity in Riverwater Caused by Nitrobenzene Compounds |
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| Huang Hongxin.Quantum Chemistry Studies on Bacteria Toxicity in Riverwater Caused by Nitrobenzene Compounds[J].Journal of Zhaoqing University (Bimonthly),1999(3). |
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| Authors: | Huang Hongxin |
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| Institution: | Huang Hongxin |
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| Abstract: | Bv Adopting the CNDO / 2 method in computing the quantification index of 21 nitrobenzene compounds, and conducting correlation and reeression analyses, this paper reveals the molecular structure and its structure-activity relation with bacteria toxicitv in riverwater. further indicatine that the compounds-caused bacteria toxicitv of rivervvater is relevant with the categories and positions of the substituent. The high electron absorbing power of compounds usually results in much worse toxicitv. The OSAR formula described hereinafter can help detect the riverwater bacteria toxicity caused by nitrobenzene compounds. |
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| Keywords: | nitrobenzene compounds: CNDO/2 methods: riverwater bacteria: QSAR |
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