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 (μ g) and excited state dipole moment (μ e) 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 3.14 eV 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.

Substitution Effects on the Optoelectronic Properties of Coumarin Derivatives

“…Computational methods can be employed to provide valuable molecular information for these coumarin derivatives. Therefore, the principal objective of this work was to investigate the structure, electronic and optical properties of these same derivatives (Figure 1), in order to establish the relationship between the chemical substitutions and computed molecular properties to aid in the design of materials with potential optoelectronic applications [26]. To do so, we employed density functional theory (DFT) [27], by far the most popular quantum mechanical method to calculate the structure and electronic properties of the molecules [28][29][30].…”

“…Further, to provide a systematic investigation on the optical properties (absorption spectrum, electronic states transitions), timedependent DFT (TD-DFT) [31] calculations were performed on the optimized ground state structures of the molecules in vacuum. Several computational DFT studies have investigated molecular properties of coumarin derivatives for applications such as optoelectronics [26,32], solar cells [7,[33][34][35][36], fluorescent dyes and lasers [7,37]. To do so, we employed density functional theory (DFT) [27], by far the most popular quantum mechanical method to calculate the structure and electronic properties of the molecules [28][29][30].…”

Photophysical, Antioxidant, Antibacterial and NBO, LOL, ELF Analysis of Alkyl Groups Substituted Calix[4]resorcinarenes

“…Chair (C 2h ) -3.428 ppm (methine bridge, m); 6.252 and 6.291 ppm (aromatic proton, n); 6.035 and 6.056 ppm (aromatic proton, o); 8.803 and 8.844 ppm (hydroxyl proton, p). 13…”

“…The photophysical properties of various solvatochromic molecules were biologically active have attractive attention from scienti c community. The solvatochromism was exists as the various organic molecules such as coumarin, chalcones, phatholocyanin and curcumin [10][11][12][13][14]. Besides photophysical investigations of fullerenes with calix [4]resorcinarenes and anthracene ended calix [4]resorcinarene reported from the previous literature [15,16].…”

“…In our research work deals with the photophysical, biological, theoretical and topological analysis of four C4RAs (C4RA -compound 3a, CMC4RA -compound 3b, CEC4RA -compound 3c and CPrC4RAcompound 3d) supramolecules. The structural and spectral properties of four C4RAs were analyzed using FT-IR, 1 H-NMR, 13 C-NMR, ESI-mass, UV-Visible and elemental (CHNS/O) analysis. The effect of solvent and their photophysical behavior of four C4RAs were determined by both UV-Visible and uorescence spectral studies.…”