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5-取代丙二酸亚异丙酯衍生物构象目前还有争议,我们用半经验分子轨道的MNDO方法对其三种有代表意义的分子进行了量子化学计算,得出一些有意义的结果。确定5-(甲基)丙二酸亚异丙酯的稳定构象为椅式;5-(甲酰甲基)丙二酸亚异丙酯的稳定构象为船式;5-(肟基)丙二酸亚异丙酯的稳定构象为信封式,并对不同构象的成因作了探讨。
The conformation of 5-substituted isopropylidene malonate derivatives is still controversial. We used quantum MNDO method of semiempirical molecular orbital to quantify the three representative molecular species and found some meaningful results. The stable conformation of isopropylidene 5- (methyl) malonate is confirmed as chair type; the stable conformation of isopropylidene 5- (formylmethyl) malonate is of the boat type; 5- (hydroxyimino) propane The stable conformation of isopropyl myristate is enveloping, and the causes of different conformations are discussed.