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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。
The feasibility of preparing N, N-disubstituted glycine-3-hydroxy-1,4-benzodiazepines by two different synthetic methods was analyzed by using the theory of perturbation molecular orbital of quantum chemistry. The net atomic charge, frontier orbital charge and frontier orbital coefficients were obtained by the modified MNDO program, and the semi-quantitative theoretical yield estimates were obtained after substituting them into the perturbation molecular orbital equation. The experimental results are basically the same.