Electronic Structure, Optical Properties and Quantum Chemical Investigation on Synthesized Coumarin Derivative in Liquid Media for Optoelectronic Devices.

Abstract

The newly synthesized 3,3'-((3-bromo-4-methoxyphenyl)methylene)bis(4-hydroxy-2H-chromen-2-one) (3-BMH) derivative have been investigated in a selected number of organic solvents having different polarity and refractive index at room temperature. From the absorption and emission spectra of the synthesized derivative in studied solvents showed bathochromic shift in both the cases (Uv-vis and emission spectra), the ground state dipole moment (μg) and excited state dipole moment (μe) were obtained by implementing [Chamma-Kwaski-Villate, Bakhshiev, Lippert-Mataga, McRay and Suppan] solvatochromic shift techniques depending on solvent polarity parameters. The larger dipole moment value is observed in the excited state as compared to the ground state dipole moment and this discrepancy in the dipole moment value is due to polar nature of the molecule. From the results of both experimental and theoretical energy gap is found to 3.14eV in average, from this, it can be concluded that the 3-BMH molecule showed a good agreement with the semiconducting material bandgap so that the 3-BMH molecule can be used as a potential material for the optoelectronic application. Also, from results of quantum chemical studies, the electrostatic potential maps studies reveal the molecule is how much stable it describes the defining reactivity of the molecule towards positively and negatively charged reactants, size, shape, the location of nucleophilic and electrophilic sites. Further, the optoelectronic properties were investigated the CIE, CRI, color purity and CCT results of the 3-BMH in all studied solvents revels that this compound exhibits blue emission (National television standard committee system (NTSC) for the ideal blue chromacity coordinate 0.14, 0.08) and from the CIE results show the color emission of the molecule in order to design the desired OLED device application.