| 2(1H)-吡啶酮互变异构体系取代效应的理论计算 |
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| 引用本文： | 邹建卫,俞庆森,朱龙观.2(1H)-吡啶酮互变异构体系取代效应的理论计算[J].物理化学学报,1998,14(11):1040-1042. |
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| 作者姓名： | 邹建卫 俞庆森 朱龙观 |
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| 作者单位： | Department of Chemistry,Zhejiang University,Hangzhou 310027 |
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| 基金项目： | 国家自然科学基金!29633020 |
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| 摘 要： | 取代的2（1H）-吡啶酮团类化合物常具有诱人的生物活性1，2]．由于其酮式和醇式结构的互变异构化性质，确定互变异构平衡体系中的优势结构及研究取代基对平衡体系的影响，对阐明该类化合物的构效关系有着重要的意义．实验发现2（1H）-吡啶酮的6-位H被取代后对其互变异构平衡有
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| 关 键 词： | 取代效应 互变异构 自治反应场 从头算 |
| 收稿时间： | 1998-01-08 |
| 修稿时间： | 1998-03-09 |
Theoretical Calculations of the Substituent Effects on the Tautomeric Equilibrium of 6-X-2(1H)-pyridones |
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| Zou Jianwei, Yu Qingsen, Zhu Longguan.Theoretical Calculations of the Substituent Effects on the Tautomeric Equilibrium of 6-X-2(1H)-pyridones[J].Acta Physico-Chimica Sinica,1998,14(11):1040-1042. |
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| Authors: | Zou Jianwei Yu Qingsen Zhu Longguan |
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| Institution: | Department of Chemistry,Zhejiang University,Hangzhou 310027 |
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| Abstract: | Ah initio calculations have been performed for 6-X-2(1H)-Pyridones (X=H, NH2, Cl,CH3, NO2) and their tautomers in the gas phase and in aqueous solution at HF/6-311G level, the solvent effects were investigated with Onsager SCRF model. The substituent effects predicted by theoretical calculations are in satisfactory agreement with the experimental values, and the results obtained indicate the significance of solvent effects involved in this system. |
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| Keywords: | Substituent effect Tautomerism Self-consistent reaction field Ah initio calculation |
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