一种3,4-二氢嘧啶酮类化合物分子性质的理论研究

Theoretical Study on the Properties of a 3,4-dihydropyrimidin-2-one

在6-311G基组水平上,用B3LYP、HF和MP2三种方法对4-(2-氯苯基)-6-甲基-5-乙氧羰基-3,4-二氢嘧啶-2-酮进行了几何全优化,并对其电荷分布、前线分子轨道、成键情况以及自然键轨道(NBO)进行了分析.计算结果表明:HF方法得到的分子构型与实验值最为接近,标题化合物中嘧啶环为船式构象.标题化合物的稳定性较差,可能具有很好的生物活性.嘧啶环中2个氮原子的孤对电子都与相邻键有强的相互作用.

The structure of 4-（2-chloropheny1）-6-methyl-5-ethoxycaronyl-3,4-dihydropyrimidin-2-one is fully optimized at B3LYP/6-311G,HF/6-311G and MP2/6-311G levels,and the charge distribution,frontier molecular orbital,bond formations and natural bond orbital（NBO） are also discussed.The results show that the structure HF method obtained is mostly approached to experiment,and the pyridine ring in the title compound adopts boat conformation.The title compound may have good biological activities because of hard stability.The lone pair electrons of the two nitrogen atoms in the pyridine ring have strong interactions with neighboring bonds.