Spectroscopic (FT-IR, excited states, UV/Vis, polarization) properties, synthesis and quantum chemical studies of new azomethine derivatives

Abstract In the given research, the molecular structures of the four new azomethine compounds: have been studied with the use of density functional theory (DFT/RPBE1PBE/MidiX) in dimethylformamide (DMF) for the first time. The electronic spectra of the new compounds in a DMF solvent were carried out by temporally dependent density functional theory (TD-DFT) method. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. The equilibrium geometry, the HOMO and LUMO molecular orbitals, excitation energies, oscillator strengths for the molecules have also been calculated and presented. FT-IR spectra of the title molecules are recorded and discussed. On the basis of polyvinyl alcohol (PVA) and synthesized molecules polarizer for UV/Vis region of the spectrum has been developed.