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Mannich反应胺组分的分子几何优化研究
The Optimization Study on Molecular Geometry of Amine Components of Mannich Reaction
【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。
【Abstract】 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;
MNDO法;
AM1法;
【Key words】 Mannich reactions; amine; components; equilibrium geometry; MNDO method; AM1 method;
【Key words】 Mannich reactions; amine; components; equilibrium geometry; MNDO method; AM1 method;
- 【文献出处】 南京理工大学学报(自然科学版) ,Journal of Nanjing University of Science and Technology , 编辑部邮箱 ,1993年03期
- 【被引频次】1
- 【下载频次】142