| 应用次最低空轨道能研究硝基芳烃的生物活性 |
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| 引用本文： | 籍国东,袁星,赵元慧,隋欣,丁蕴铮. 应用次最低空轨道能研究硝基芳烃的生物活性[J]. 环境科学, 1999, 20(2): 68-70 |
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| 作者姓名： | 籍国东 袁星 赵元慧 隋欣 丁蕴铮 |
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| 作者单位： | 东北师范大学城市与环境科学学院 |
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| 摘 要： | 采用半经验分子轨道ＡＭ１方法计算了１８种硝基芳烃化合物的分子轨道能ＥＨＯＭＯ、ＥＬＵＭＯ、ＥＵＬＵＭＯＥＮＨＯＭＯ，生成热△Ｈｂ，偶极矩μ等量化参数；结合一阶价分子连接性指数Ｘ和正辛醇／水分配系数ｌｏｇＫｏｗ与发光菌的３０ｍｉｎ－半数活性浓度（ＥＣ５０），黑呆头鱼９６ｈ－急性毒性值建立了包括ＥＮＬＵＭＯ在内的ＱＳＡＲ模式，探讨了硝基芳烃化全物的毒性作用机制，研究表明，硝基芳烃化合物的生物活性不仅与
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| 关 键 词： | 次最低空轨道能 硝基芳烃 结构－活性 生物活性 |
| 收稿时间： | 1998-07-20 |
The Study on Biological Activities of Nitroaromatic Compound Using Quantum Chemistry Descriptor of Next Lowest Unoccupied Molecular Orbital |
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| Ji Guodong,Yuan Xing,Zhao Yuanhui,Sui Xin and Ding Yunzheng. The Study on Biological Activities of Nitroaromatic Compound Using Quantum Chemistry Descriptor of Next Lowest Unoccupied Molecular Orbital[J]. Chinese Journal of Environmental Science, 1999, 20(2): 68-70 |
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| Authors: | Ji Guodong Yuan Xing Zhao Yuanhui Sui Xin Ding Yunzheng |
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| Affiliation: | Department of Environmental Sciences, Northeast Normal University, Changchun 130024, China;Department of Environmental Sciences, Northeast Normal University, Changchun 130024, China;Department of Environmental Sciences, Northeast Normal University, Changchun 130024, China;Department of Environmental Sciences, Northeast Normal University, Changchun 130024, China;Department of Environmental Sciences, Northeast Normal University, Changchun 130024, China |
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| Abstract: | |
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| Keywords: | E NLUMO nitroaromatic compound QSAR model parameter. |
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