A systematic investigation of luminescent schiff bases: Photophysical and DFT studies

Abstract

Conjugated molecular materials with fused rings are of considerable interest in area of organic electronics, because of their excellent charge carrier mobility and high stability. A highly Conjugated new Schiff base molecules have been designed, synthesized from p-hydroxyacetophenone, 1-naphthaldehyde and o-dianisidine, and characterized by standard spectroscopic techniques such as FT IR, NMR and Mass Spectral studies. DFT studies are performed to optimise the geometry of the molecule to study the electronic properties. From the DFT studies, the energy gap between first singlet and triplet excited state are found to be 0.102 eV, the value confirmed that molecule possessed better intersystem crossing ability. In order to evaluate the photostability of the molecule, the photophysical properties in various solvents (DMF, DMSO, acetonitrile, and ethanol) at different intervals of time were investigated systematically to demonstrate the relationships between molecular structures and photophysical properties. The results obtained indicated that the molecule showed good stability towards in DMSo medium as compared to the other solvents. The studies of electronic, optical and structural properties of the compound SB proves it to be a more efficient functional photovoltaic organic materials.