Mannich反应胺组分的亲核性研究

The Nucleophilicity Study on the Arnine Components of Man-nich Reaction.

用ＡＭ１和ＭＮＤＯ两种方法对可作为Ｍａｎｎｉｃｈ反应胺组分的８个伯胺类化合物进行量子化学计算研究。分别探讨了气相碱度（ＧＢ）、液相碱度（ＰＫａ）与ＡＭ１、ＭＮＤＯ电子结构参数（０Ｎ、０ＨｏＭＯ、Ｅｈｏｍｏ、ＱＨＯＭＯ／ＥＨＯＭＯ／、Ｇｅ、Ｄｅ等）之间的定量联系。结果发现ＧＢ和Ｇｅ、Ｄｅ值等理论指标之间存在较好的线性关系。

We have performed quantumchemical calculation on the amine component of Mannich reaction using AM 1 and MNDO methods,respectively and discussed the quantitative relationship between gasphase basicity(GB )、liquid basicity(PKa)and electronic structure parameters (QN QHOMO EHOMO QNOMO/EHOMO /Ei、 Ge、 De、and so on)from AM1 and MNDO,finally,the good Linear correlation between GB and theoretical indices such as Ge、De etc。 were obtained.