有机磷酸酯农药分子的电子结构和生物活性

The Electronic Structures and Biological Activities of Organic Phosphate Molecules

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 structures of organic phosphate pesticide molecules have been calculated with CNDO/2 method. A new parameter CB is defind, which is the radio 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 molecule. The CB values of molecules in the same series of organic phosphate can be used to characterize the electronic effects on the biological activities of the molecules. So that the relation of the biological activities to the electronic structures of molecules was discussed on the basis of CB values.