Theoretical Study on the Stability, Acidity Constants and Molecular Electronic Properties of Certain o-Hydroxy Schiff Bases and their Tautomers

Abstract

In the present work, certain novel o-hydroxy Schiff bases and possible tautomer forms, which were previously synthesized by our group and their structures elucidated, have been calculated by DFT/6-311g(2d,2p) in both vacuum and polar solvents and the most stable tautomeric forms have been determined. The acidity constants of the Schiff bases have been calculated with the PM6 method by MOPAC2016. HOMO-LUMO values of the studied Schiff bases were calculated with DFT/6-311g(2d,2p) and their possible molecular electronic properties were searched. The results were compared with those experimental values.