物理化学学报 >> 1998, Vol. 14 >> Issue (11): 1040-1042.doi: 10.3866/PKU.WHXB19981115

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2(1H)-吡啶酮互变异构体系取代效应的理论计算

邹建卫, 俞庆森, 朱龙观   

  1. 浙江大学化学系，杭州 310027
  • 收稿日期:1998-01-08 修回日期:1998-03-09 发布日期:1998-11-15
  • 通讯作者: 朱龙观

Theoretical Calculations of the Substituent Effects on the Tautomeric Equilibrium of 6-X-2(1H)-pyridones

Zou Jian-Wei, Yu Qing-Sen, Zhu Long-Guan   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027
  • Received:1998-01-08 Revised:1998-03-09 Published:1998-11-15
  • Contact: Zhu Long-Guan

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关键词: 取代效应, 互变异构, 自治反应场, 从头算

Abstract:

Ab 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.

Key words: Substituent effect, Tautomerism, Self-consistent reaction field, Ab initio calculation