Quantum chemical modeling, synthesis, FT-IR, 1H NMR, 13C NMR and UV/Vis of new azomethine derivatives

In this study, the two new azomethine derivatives: have been investigated by using density functional theory (DFT: B3LYP/LanL2DZ and B3LYP/MidiX) in solvent water for the first time. After quantum-chemical calculations, two new azomethine derivatives were synthesized. The HOMO and LUMO orbitals, MEP, excitation energies, natural charges, oscillator strengths for the molecules have also been calculated. NBO analysis has been calculated in order to elucidate the intramolecular, rehybridization and delocalization of electron density and investigation. The electronic spectra of the new derivatives in solvent water were performed by the time-dependent DFT (TD-DFT) method. FT-IR, NMR and UV/Vis absorption spectra of the complexes were measured and discussed. [Display omitted] •Synthesis of new azoamethine derivatives.•Optimization of two new azomethine using DFT method.•FMO, MEP and NBO analysis.•Analysis of electronic structure and excited states of the new azomethines.