| 苯的硝基衍生物结构与活性相关性研究 |
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| 引用本文： | 郎佩珍 马逊风. 苯的硝基衍生物结构与活性相关性研究[J]. 东北师大学报(自然科学版), 1995, 0(2): 78-80 |
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| 作者姓名： | 郎佩珍 马逊风 |
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| 作者单位： | 东北师范大学环境科学系 |
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| 摘 要： | 应用量子化学ＣＮＤＯ／２法计算了２４种苯的硝基衍生物的最低空轨道能ＥＬＵＭＯ。用所得ＥＬＵＭＯ代替半波还原电位Ｅ１／２进行定量结构活性相关性（ＱＳＡＲ）研究，得到满意结果。
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| 关 键 词： | 苯 硝基衍生物 ELUMO QSAR方程 |
The Structure-Activity Relationship Study for Nitrobenzene and Its Derivations |
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| Lang Peizhen,Ma Xunfeng,Huang Zonghao,Lu Guanghua.. The Structure-Activity Relationship Study for Nitrobenzene and Its Derivations[J]. Journal of Northeast Normal University (Natural Science Edition), 1995, 0(2): 78-80 |
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| Authors: | Lang Peizhen Ma Xunfeng Huang Zonghao Lu Guanghua. |
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| Abstract: | The energy of the lowest unoccupied molecular orbital(E(LUMO)) of 24 nitrobenzene and its derivations was predicted by the quantum chemical method CNDO/2.The quantitative structure-activity relationship (QSAR) study was performed using E(LUMO) instead of the half-wave reduction potential E1/2,a satisfying result has been obtained. |
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| Keywords: | nitrobenzene and its derivations E_(LUMO) QSAR equation |
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