Synthesis, characterization and theoretical studies of novelsulfonamide-aldehydes derivatives having tautomeric forms

Özet

The newly synthesized six tautomeric aldehydeswere characterized by1H NMR and13C NMRspectra.As a result of experimental characterization studies of target products, two tautomer structures named enol-azo and keto-hydrazo were observed.To support other experimental quantum chemical computations were utilized by Density Functional Theory using B3LYP functional and 6-311++G (d,p) basis set. All theoretical calculations were performed only for molecules M1and M4after each tautomerwas optimized. The form IIItautomerswith lower energy of compounds M1and M4were determined as preferential structuresin the ground state. From the MEP analysis, it is evident that the negative charge covers the C=O group and positive region is over the hydrogen groups. Finally, molecular docking calculations between 4F5S receptor and six ligand interactions were carried out by using AutoDockVina program, and results were evaluated in detail