SPECTROSCOPIC, MOLECULAR STRUCTURE, FMO AND THERMODYNAMIC PROPERTIES OF 11-CHLORO-12(METHYLSULFANYL) QUINOXALINE MOLECULE USING DFT

Abstract

In this article theoretical DFT work on quinoxaline derivative is reported. Quantum mechanical calculations of different energies components of 11-Chloro-12(Methylsulfanyl) Quinoxaline [11Cl12MsQ] in ground state were carried out by DFT method, in isolated state and in different solvents to study the effects of solvents on various energy components. The influence of these solvents on optimized geometry, Mulliken charge distribution in ground and excited state were studied. With the help of computed highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) gap of 11Cl12MsQ in different medium we can compute solvation energy, ionization potential, electron affinity, chemical hardness, electron chemical potential, electronegativity and global electrophilicity. UV-Vis spectrum and emission energy were analysed using TDDFT method. The density distribution analysis by total electron density (TED), potential distribution over molecule by electrostatic potential (ESP) positions of 11Cl12MsQ were analysed from molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) analysis. Thus, our objective is to determine their electronic, thermodynamic and spectroscopic parameters on the basis of the DFT quantum chemical analysis and also 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 medium which helps us to study biological properties of the molecule. This compound could be useful for designing of optoelectronic devices.