| 1-苯基-3-甲基-5-吡唑酮酰化反应的密度泛函研究 |
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| 引用本文： | 罗灿洲,樊佳,王文峰,袁耀锋.1-苯基-3-甲基-5-吡唑酮酰化反应的密度泛函研究[J].福州大学学报(自然科学版),2009,37(6). |
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| 作者姓名： | 罗灿洲 樊佳 王文峰 袁耀锋 |
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| 作者单位： | 福州大学化学化工学院; |
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| 基金项目： | 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) |
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| 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.
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| 关 键 词： | 1-苯基-3-甲基-5-吡唑酮 酰基化 二茂铁基 密度泛函 |
DFT study on the acylation of 1-phenyl-3-methyl -5-pyrazolone |
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| LUO Can - zhou,FAN Ji,WANG Wen - feng,YUAN Yao - feng.DFT study on the acylation of 1-phenyl-3-methyl -5-pyrazolone[J].Journal of Fuzhou University(Natural Science Edition),2009,37(6). |
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| Authors: | LUO Can - zhou FAN Ji WANG Wen - feng YUAN Yao - feng |
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| Institution: | LUO Can - zhou,FAN Jia,WANG Wen - feng,YUAN Yao - feng (College of Chemistry and Chemical Engineering,Fuzhou University,Fuzhou,Fujian 350108,China) |
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| Abstract: | 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 acylation of 1-phenyl-3-methyl-5-pyrazolone was predicted by the orbital map,the veracity of predicted result had been proved by experimental result. |
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| Keywords: | 1-phenyl-3-methyl-5-pyrazolone acylation ferrocenyl DFT |
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