1-苯基-3-甲基-5-吡唑酮酰化反应的密度泛函研究

DFT study on the acylation of 1-phenyl-3-methyl -5-pyrazolone

采用酰化方法对1-苯基-3-甲基-5-吡唑酮进行合成得到二茂铁基吡唑酮,并用密度泛函方法计算了它的3种互变异构体,解释了酮式是最稳定异构体的原因.同时,根据计算得到的分子轨道图推测出1-苯基-3-甲基-5-吡唑酮的酰化反应位置,计算结果得到实验结果验证.

Ferrocenyl pyrazolones were obtained by acylation of 1-phenyl-3-methyl-5-pyrazolone, three tautomers of 1-phenyl-3-methyl-5-pyrazolone were also calculated. The results revealed the reason that the ketone - form was the most stable. The position of aeylation of 1 -phenyl-3-methyl-5-pyrazolone was predicted by the orbital map, the veracity of predicted result had been proved by experimental result.