A Theoretical Study of Coumarin Derivatives: Exploring DSSC, NLO Properties and Pharmacokinetics

This study presents a comprehensive theoretical analysis of the coumarin derivatives 1-(4-Methoxy-phenoxymethyl)-benzo[f]chromen-3-one (4MPBCO) and 6-Methoxy-4-(4-methoxy-phenoxymethyl)-chromen-2-one (6M4MPC) using density functional theory (DFT). The various molecular properties of these molecules are explored through the examination of geometrical parameters, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) maps and natural bonding orbitals (NBO). The HOMO-LUMO energies were calculated to assess the suitability of these molecules for dye-sensitized solar cell (DSSC) applications. In addition, the non-linear optical (NLO) parameters were evaluated to determine their potential for NLO applications. Furthermore, the physicochemical and ADMET properties were computed to examine the molecule's suitability for pharmacokinetic applications.