A Comprehensive Study on Molecular Geometry, HOMO-LUMO, and Global Reactivity Descriptors of Quinolin-2(1H)-One Substituted Coumarin Derivative: A Computational Approach

This research article presents Density Functional Theory (DFT) investigations on a 4-(2-(1H-imidazol-1-yl)-1-(2-oxo-2H-chromen-3-yl)ethoxy)quinolin-2(1H)-one (4HCQ). Employing DFT calculations, we explored various energy components of 4HCQ in its ground state, both in isolation and in diverse solvent environments, to examine solvent effects. Our analysis extends to the optimized geometry, Mulliken charge distribution in both ground and excited states, and the computed highest occupied molecular orbital, lowest unoccupied molecular orbital gap of 4HCQ in different mediums, allowing for the determination of solvation energy, ionization potential, electron affinity, chemical hardness, electron chemical potential, electronegativity and global electrophilicity. The density distribution analysis through total electron density and molecular electrostatic potential to understand the potential distribution over the molecule. Additionally, frontier molecular orbitals analysis was conducted. Overall, our study aims to elucidate the electronic, thermodynamic, and spectroscopic parameters of the coumarin derivative, considering solvent and solute-solvent interactions. The insights gained into the structural, electronic, and optical properties of this compound contribute to a deeper comprehension of its behavior in different mediums, with potential implications for exploring its optoelectronic application.