脲系磷化合物的研究(Ⅹ)——N’-(4-氯苯甲酰基)-0,0-二异丙基磷酰脲的EHMO研究

STUDIES ON PHOSPHORUS SUBSITITUED UREA COMPOUNDS(Ⅹ)——EHMO study of 0, 0-di-iso-Propyl-N'-P-Chlorbenzoyl Phosphorylurea

本文应用EHMO方法对N′-(4-氯苯甲酰基)0,0-二异丙基磷酰脲分子的计算结果,描述了该分子电子结构的主要特点,并给出分子的电离势、原子净电荷及键级,探讨了分子和AChE的相互作用和水解位置。

In the paper, the electronic structure of molecule 0, 0-di-isopropyl-N'-p-chlorbenzoyz phosphorylurea has been investigated by EHMO method. some electronic properties of the molecule are obtained. A further discussion has been made on the interaction between the molecule and AchE and on the hydrolysis position of the molcule.