2(1H)-吡啶酮互变异构体系取代效应的理论计算

doi:10.3866/PKU.WHXB19981115

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

Department of Chemistry,Zhejiang University,Hangzhou 310027

Received:1998-01-08 Revised:1998-03-09 Published:1998-11-15
Contact: Zhu Long-Guan

Abstract

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

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 Phys. -Chim. Sin. 1998, 14(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

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