摘要
对5-甲氧羰基-4,6-二甲基-3,4-二氢嘧啶-2(1H)-酮的合成过程进行了理论计算研究。在HF/6-31G(d)和B3LYP/6-31G(d)水平优化各物种的构型,得到了较为精确的结构和能量。分析了某些分子的前线轨道HOMO和LUMO,讨论了它们的反应活性中心及可能的反应机理。计算了各反应的热力学函数熵变、焓变以及吉布斯自由能的变化,对产物进行了频率分析。
The synthesis and properties of 5 - methoxycarbonyl - 4,6 - dimethyl - 3,4 - dihydropyrimidin - 2 （ 1 H） - one was studied by using theoretical calculation method. The structures of all species were fully optimized at the HF/6 - 31G（d） and B3LYP/6 - 31G（d） level,and the more precise structures and energies were obtained. The HOMO and LUMO of certain molecular were analyzed. Their active centers were discussed as well as the possible reaction mechanism. The changes of thermodynamic functions, entropy （△S）, enthalpy （△H） and free energy （△G） were calculated and the frequencies of the objective product were analyzed.
基金
山东省自然科学基金资助项目(Y2006B42
Y2003B03)
