Vol. 24 No. 4 (2025): Mapana Journal of Sciences
Research Articles

Iodinated 4(3IP)BC Coumarin Derivative Dipole Moments by a Solvatochromic Shift Method and DFT Approach

  • Manjula Katageri,
  • Srinath,
  • Shivaleela B,
  • Sulochana Devar,
  • S.M.Hanagodimath
Manjula Katageri
Govt.First Grade Residential SC/ST's Model College college,HADALAGERI,Dist:Vijayapura
Srinath
5Department of PG “Studies and Research in Physics, Gulbarga University, kalaburagi 585106,India
Shivaleela B
Department of PG “Studies and Research in Physics, Gulbarga University, kalaburagi 585106,India

Published 2025-12-01

Keywords

  • Coumarin derivatives, Dipole moment, Stokes shift, Density Function Theory (DFT), Nonlinear optical properties (NLO)

Copyright (c) 2025

Creative Commons License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Abstract

Iodinated coumarin derivative 4(3-Iodo-phenoxymethyl)-benzo[h]-chromen-2-one [4(3IP)BC] a biologically active molecule was synthesized and studied for the effect of pure solvents in ambient conditions. Experimentally, the dipole moments of the excited state and ground state were estimated by the solvatochromic shift method using three independent Lippert’s, Bakhshiev’s and Kawaski-Chamma-Viallet’s equations. The results show the dipole moments of a molecule in excited states were higher than that of the ground state. The dipole moment change was determined by the Reichardt microscopic solvent polarity parameter. A computational study was performed with the Gaussian 16W program using DFT/B3LY approach. The HOMO-LUMO energies, ESP maps, Mulliken atomic charges, and nonlinear optical properties of the molecule were studied with the optimized geometry of the molecule, and the UV-visible spectra with solvents were estimated theoretically.

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