Bulg. J. Phys. vol.49 no.3 (2022), pp. 226-238

Computational Studies, Molecular Orbital and Thermodynamic Analysis of 9-Chloro-1,2-Dimethyl-10(Methylsulfanyl)Quinoxaline

G.N. Sushma, Y.F. Nadaf
Post Graduate Dept. of Physics, Materials Research Centre, Maharani Science College for Women, Maharani Cluster University, Bengaluru-560001, India
Abstract. In this article computational study by using DFT on quinoxaline derivative is reported. The quantum mechanical analysis of various energies of 9-Chloro-1,2-Dimethyl-10(Methylsulfanyl)Quinoxaline [9Cl1,2Dm10MsQ] in ground state were calculated by using DFT technique, in isolated state and in different solvents, to study the effects of solvents on various energy values. The solvent effect on optimized geometry, Mulliken charge distribution in ground and excited state were analysed. With the help of computed highest occupied molecular orbital (HOMO) ? lowest unoccupied molecular orbital (LUMO) gap of 9Cl1,2Dm10MsQ in different medium, we studied the solvation energy, ionization potential, electron affinity, chemical hardness, electron chemical potential, electronegativity and global electrophilic. UV-Vis spectrum and emission energy were obtained using TDDFT technique. The total electron density (TED), potential distribution over molecule by electrostatic potential (ESP) positions of 9Cl1,2Dm10MsQ were found from molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) simulated. Main aim is to analyse their electronic, thermodynamic and spectroscopic parameters on the basis of the DFT quantum chemical studies and also we are studying the effect of solvent and solute-solvent interactions. The structural, electronic and optical properties for quinoxaline derivative helps in better understanding of molecule in different solvents which helps us to study biological properties of the molecule. This molecule could be useful for designing of optoelectronic components.

doi: https://doi.org/10.55318/bgjp.2022.49.3.226

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