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本文用CNDO/2法计算了有机磷酸酯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.
In this paper, the electronic structure of organophosphate pesticide series molecules was calculated by CNDO / 2 method.The new parameter CB value was introduced, that is the ratio of the net charge of phosphorus atom to the total bond order of the weakest ester bond X = PY, Molecular biological activity of electronic effects, organic phosphate molecular biological activity and electronic structure of the relationship.