Quantum Chemical Computations, Photophysical Properties and Molecular Docking of Coumarin Derivative

This research utilises a combination of computational and experimental methods to examine the spectral and photophysical characteristics of the coumarin derivative [1-Methyl-benzo[f]chromen-3-one (1MBC)]. The ground and excited state dipole moments are calculated using various polarity and polarizability solvents. With increasing solvent polarity, an increase in wavelength was seen, indicating a π →π* transition caused by intermolecular charge transfer interactions. Additionally, experimentally measured dipole moment (Δμ) values are compared to microscopic empirical solvent polarity values. Density Functional Theory (DFT) calculations employing B3LYP/6-31+G (d, p) basis sets were utilised to explore molecular properties via quantum chemical simulations, along with conducting Frontier Molecular Orbitals (FMO) analysis to study chemical reactivity and kinetic stability. The properties of Mulliken charges and Non-Liner Opticals (NLOs) are investigated further. Natural Bond Orbital (NBO) analysis reveals a substantial stabilisation energy, indicating a specific donor-acceptor interaction via proton transfer. The software Schrodinger Maestro 11.2 was utilised to carry out docking studies. The binding affinities of 1MBC with periplasmic protein were determined using the GLIDE scores (PDB ID-2IPM). The spectroscopic and quantum computational work presented here is critical for using boronic acid derivatives as chemo sensors and the rational design of novel molecular probes. Heterocyclic organic compounds such as which contain at least one ring with atoms of at least two different elements such as Coumarin derivatives, have various applicability in the mining field such as corrosion inhibitors in equipment, flotation agents etc.