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

Authors : Ulku Dilek UYSAL, Halil BERBER, Ayşe AYDOĞDU

Pages : 77-92

Doi:10.18596/jotcsa.346700

View : 13 | Download : 6

Publication Date : 2017-07-13

Article Type : Research Paper

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/6-311ginsert ignore into journalissuearticles values(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/6-311ginsert ignore into journalissuearticles values(2d,2p); and their possible molecular electronic properties were searched. The results were compared with those experimental values.
Keywords : Tautomers, o hydroxy Schiff bases, Molecular electronic properties, MOPAC2016