| 有机磷酸酯农药分子的电子结构和生物活性 |
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| 引用本文： | 郭洪猷,任新刚,曹维良,王平,薛石雷,王作新. 有机磷酸酯农药分子的电子结构和生物活性[J]. 化学学报, 1994, 52(3): 257-280 |
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| 作者姓名： | 郭洪猷 任新刚 曹维良 王平 薛石雷 王作新 |
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| 作者单位： | 北京化工学院应用化学系 |
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| 基金项目： | 国家自然科学基金资助的项目 |
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| 摘 要： | 本文用CNDO/2法计算了有机磷酸脂农药系列分子的电子结构。引入新参数CB值, 即磷原子的净电荷与最弱的酯键X=P-Y的总键级之比, 表征有机磷酸酯分子生物活性电子效应, 讨论了有机磷酸酯分子生物活性与电子结构的关系。
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| 关 键 词： | 生物活性 有机磷化合物 微分重叠全忽略近似 电子结构 磷酸酯 |
The electronic structures and biological activities of organic phosphate molecules |
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| GUO HONGYOU,REN XINGANG,CAO WEILIANG,WANG PING,XUE SHILEI,WANG ZUOXIN. The electronic structures and biological activities of organic phosphate molecules[J]. Acta Chimica Sinica, 1994, 52(3): 257-280 |
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| Authors: | GUO HONGYOU REN XINGANG CAO WEILIANG WANG PING XUE SHILEI WANG ZUOXIN |
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| Abstract: | The electronic structures of organic phosphate pesticide mols. have been calculated with CNDO/2 method. A new parameter CB is defind, which is the ratio of the net charge on atom P to the sum of bond orders of P = X and P-Y, the most weak ester bond in the mol. The CB values of mols. in the same series of organic phosphate can be used to characterize the electronic effects on the biol. activities of the mols. So that the relation of the biol. activities to the electronic structures of mols. was discussed on the basis of CB values.L |
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| Keywords: | BIOLOGICAL ACTIVITY ORGANO PHOSPHORUS COMPOUNDS CNDO APPROXIMATION ELECTRONIC STRUCTURE PHOSPHATES |
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