烯胺催化不对称合成反应的理论研究

Theoretical Study on the Enamine-Catalyzed Asymmetric Synthesis Reaction

采用Gaussian98程序,对手性咪唑啉酮类有机催化剂实现醛的α位的烯醇化不对称反应进行量子化学计算研究。计算中运用AM1半经验法(UHF/AM1),对主反应过程进行了热力学计算。对体系中各物质的红外光谱、反应过程热效应、焓变、熵变、吉布斯自由能和平衡常数进行了计算,得出的结论与实验结果较吻合。

Using Gaussian 98 program, the quantum calculation of chiral imidazolidinones catalysts was studied, which enable the asymmetric reactions of aldehydes of α -enol. AM1 semi-empirical method （UHF/AM1） was used to study the thermodynamic of the main reactions. The infrared spectroscopy, thermal effect of the reaction, enthalpy change, entropy change, Gibbs free energy and equilibrium constant were calculated. The conclusion coincided with the experimental results.