2（1H）—吡啶酮互变异构体系取代效应的理论计算

摘要

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.