| Mannich反应胺组分的分子几何优化研究 |
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| 引用本文： | 李宇敏,俞柏恒,蒋金怀,肖鹤鸣.Mannich反应胺组分的分子几何优化研究[J].南京理工大学学报(自然科学版),1993(3). |
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| 作者姓名： | 李宇敏 俞柏恒 蒋金怀 肖鹤鸣 |
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| 作者单位： | 华东工学院化工学院
(李宇敏，俞柏恒，蒋金怀)，华东工学院化工学院(肖鹤鸣) |
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| 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。
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| 关 键 词： | 曼尼希反应 胺 组元 平衡几何 MNDO法 AM1法 |
The Optimization Study on Molecular Geometry of Amine Components of Mannich Reaction |
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| Li Yumin Chemical Engineering School.The Optimization Study on Molecular Geometry of Amine Components of Mannich Reaction[J].Journal of Nanjing University of Science and Technology(Nature Science),1993(3). |
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| Authors: | Li Yumin Chemical Engineering School |
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| Institution: | Li Yumin Chemical Engineering School |
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| 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. |
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| Keywords: | Mannich reactions amine components equilibrium geometry MNDO method AM1 method |
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