摘要
用AM1和MNDO两种分子轨道计算方法,对可作为Mannich反应胺组分的13个化合物分子的平衡几何(构型)进行了能量梯度全优化计算,所得结果彼此相符,与已有的一些实验数据也很一致。本文对计算方法和计算结果进行了比较和讨论。
The equilibrium geometries of thirteen compounds,which can be used as amine components of Mannich reaction, havebeen completely optimized by using the AM1 and MNDO energy gradi-ent methods. The obtained results are well consistent with each otherand with observed values. The computational methods and resultshave been compared and discussed.
关键词
曼尼希反应
胺
组元
平衡几何
Mannich reactions
amine
components
equilibrium geometry
MNDO method
AM1 method
