Vol. 25 No. 1 (2026): Mapana Journal of Sciences
Physical Sciences

Experimental and Computational Studies on Coumarin 4-(4-Methoxy-Phenoxymethyl)-6-Phenyl-Chromen-2-one and Estimation of Ground-State and Singlet Excited-State Dipole Moments by Solvatochromic Approach

  • Lingappa Alageri
Lingappa Alageri
Gulbarga University, Kalaburagi, Karnataka, India

Published 2026-03-02

Keywords

  • Density Functional Theory,
  • Optimized Vector,
  • LUMO,
  • HOMO,
  • Molecular electrostatic potential surface,
  • absorption,
  • fluorescence spectra,
  • UV-VIS spectrum,
  • IR spectra,
  • Dipole moments,
  • Polarizability
    • ...More
    Less

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Abstract

The absorption and emission properties of coumarin-4-(4-Methoxy-Phenoxymethyl)-6-phenyl-chromen-2-one (4MPPC) at room temperature are investigated in pure polar and nonpolar solvents. The pure solvents influence on spectral characteristics. This is investigated by applying theories such as the Lippert-Mataga polarity function, Reichardt’s microscopic solvent polarity parameter, and Kamlet and Catalan’s multiple linear regression techniques. The main role of solute and solvents interaction in pure solvents, particularly depend on dielectric properties and hydrogen bonding. The computed HOMO and LUMO energies of the compound indicate that they are chemically active with a tendency for molecular interactions and are supported by the electrostatic potential data. The electric dipole moments of both the ground and excited states have been estimated using solvatochromic shift method. The value of electric dipole moment of the excited state and the redshifts of emission spectra show that the emitting single state has an intramolecular change transfer character (ICT). From the present work we conclude that both polar and non polar solvents change fluorescent properties of coumarin.

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