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•The B3LYP/6-31G basis set is used to perform the DFT calculation.•The HOMO and LUMO energy values are found to be -2.8697 and -0.1570 eV respectively.•Molecular electrostatic potential (MEP) properties are investigated by DFT.•Effect of solvents on spectral properties of biologically active quinoline derivative is studied.•Dipole moment of compound is more in excited state compared to ground state.

The Forster resonance energy transfer involving a fluorescence molecule and organic quencher is constrained to a distance of ∼10 nm. However, with the coupling plasmonic materials, a significant amount of energy transfer can take place over substantially larger separations. The authors have studied intermolecular interactions using the nonradiative energy transfer process between organic dyes as donors and silver nanoparticles as acceptors. DFT and TD-DFT calculations were used to explore the atomic charges and the related properties. Theoretically determined ground and excited state dipole moments indicated that the increase in excited state dipole moment was due to the intramolecular charge transfer (ICT) character in the dyes.

•The FMO and MEP confirms the reactive sites of sulfonamides.•Mulliken analysis reveals the electron withdrawing behaviour of the methyl group.•NLO studies suggest that sulfonamides are potential candidates in NLO applications.•FT-IR Spectral analysis of sulfonamides has been carried out by DFT and VEDA.•Investigations of NBO confirm the intensive interactions present in the sulfonamides.

•Physio-chemical properties and IR stretching vibrations are obtained using DFT.•HOMO-LUMO energy gap indicate that the molecules are chemically active.•Blue shift in fluorescence maxima is observed with increase in solvent polarity.•Non-specific interaction mechanism is mainly attributed to the solvatochromism.•Higher dipole moment of excited state is assigned to resonance structures.

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 FMO 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.