Optoelectronic properties by solution technique and comprehensive solvatochromism of novel fluorescent Schiff base derivatives

New Schiff base compounds have been synthesized and characterized using C-13, H-1 NMR and IR spectroscopy techniques. The electronic transitions of these molecules have been investigated by UV-vis absorption and fluorescence spectra, and quantum chemical methods. Absorption and fluorescence spectra were recorded in many different solvent media to evaluation of solvatochromism, electronic structure and optoelectronic properties of synthesized Schiff base compounds. For the LSER study, detailed solvent-solute interactions were investigated by using Kamlet-Taft and Catalan parameters. The refractive index of the molecules was estimated with different approximations of Moss, Ravindra, Herve-Van Damme, Kumar-Singh and Reddy relationships. Some global reactivity parameters, such as band gap energy, chemical potential, molecular harness, molecular softness, electrophilic index, electronegativity were calculated using DFT-B3LYP/6-311++G(d,p) level of theory. The frontier molecular orbitals HOMO, LUMO, molecular electrostatic potential (MEP) and the solvent accessible surface (SAS) have been calculated by the same theory. Theoretical UV spectra, electronic transitions and oscillator intensity have been calculated by TD-DFT(B3LYP)/6-311++G(d,p) level of theory. The investigated compounds have solvatochromic properties as well as insulator properties when we look at Eg depending on the solvent environment.(C) 2022 Elsevier B.V. All rights reserved.