Exploring the spectral features and quantum chemical computations of a novel biologically active heterocyclic class of compound 2MEFPBA dye: Experimental and theoretical approach

摘要： Here we report, experimental and theoretical determination of ground and excited state dipole moments of the class of heterocyclic compound namely 2-Methoxy-5-fluoro phenyl boronic acid (2MEFPBA) dye. Bathochromic shift with increasing solvent polarity is observed indicating π →π* transition due to intermolecular charge transfer interactions. The ground and excited state dipole moments are found to be parallel to each other. The molecular structure, Frontier molecular orbital (FMO), Natural bond orbital (NBO) analysis and Nonlinear optical (NLO) properties of 2MEFPBA have been investigated using the Density Functional Theory with B3LYP/6?31 ++ g(d, p) basis set. Chemical reactivity and kinetic stability of 2MEFPBA are analyzed using F M O energy. Polarizability and hyperpolarizability computations are used to determine the NLO properties, whereas Natural bond orbital (NBO) analysis showed the proton transfer within the selected donor-acceptor depicting large energy of stabilization for the compound under study.