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

作　　者：罗灿洲[1] 樊佳[1] 王文峰[1] 袁耀锋[1] 

机构地区：[1]福州大学化学化工学院,福建福州350108

出　　处：《福州大学学报（自然科学版）》2009年第6期914-918,共5页Journal of Fuzhou University(Natural Science Edition)

基　　金：福建省教育厅科研资助项目(JA07017);福建省自然科学基金资助项目(2006J0112)

摘　　要：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.

关 键 词：1-苯基-3-甲基-5-毗唑酮 酰基化 二茂铁基 密度泛函 

分 类 号：O641.12[理学—物理化学]