Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (11): 1040 -1042.doi: 10.3866/PKU.WHXB19981115

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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

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