N，N－二取代甘氨酸－3－羟基－1，4－苯并二氮卓酯制备方法的MNDO研究

应用量子化学的微扰分子轨道理论，对用两种不同合成方法制备Ｎ，Ｎ－二取代甘氨酸－３－羟基－１，４－苯并二氮酯的可行性进行了分析。通过改进的忽略双原子微分重叠法（ＭＮＤＯ）程序计算，得到了原子净电荷、前线轨道电荷及前线轨道系数，代入微扰分子轨道方程后，得到了半定量的理论产率估计，该估计与实验结果基本一致。

MNDO study of the preparation of substitrted aminoacetate of 3-hydroxy-1,4-benzodiazepine

he esterification of 3-hydroxy-1,4-benzodiazepine(A_1) with chloroacetyl chloride produced3-hydroxy-1,4-benzodiazepine chloroacetate(A_2).The authors tried to obtain substituted aminoacetate of3-hydroxy-1,4-benzodiazepine(A_3)by reacting A_2 with secondary amines,but only A_1 was obtained.In order tofind out why the reaction yielded A_1 but not A_3, A_2 was calculated with MNDO(modified neglect of diatomicdifferential overlap) program. The aminationary mechanism was discussed with the pertubation theory of the fron-tier orbitals.The results showed that the effect of the frontier orbital was insignificant and the effect of the chargewas significant when the reaction took place. In the amination,the yield was about 60% at the carbonyl carbon at-om and only 30 %-40 % at the chloroalkyl carbon atom,theoretically.Therefore, the amination of thechloroaeetate(A_2) for preparing the substituted aminoacetate is probably not suitable. Finally,A_3 was obtainedby the esterification of A_1 with the N,N-substituted aminoacetic acid in the presence of the catalyst.