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Citation: Zou Jian-Wei, Yu Qing-Sen, Zhu Long-Guan. 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. doi: 10.3866/PKU.WHXB19981115 shu

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

1.
Department of Chemistry,Zhejiang University,Hangzhou 310027

Received Date: 8 January 1998
Available Online: 15 November 1998

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.
- Substituent effect,
- Tautomerism,
- Self-consistent reaction field,
- Ab initio calculation
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