Vol. 25 No. 2 (2026): Mapana Journal of Sciences
Research Articles

Dipole Moments and Computational Study of 4(3IP)6MC and 4(3IP)6CLC Iodinated Coumarin Derivatives

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  • Manjula Katageri,
  • Srinath,
  • Shivaleela B,
  • Sulochana Devar,
  • S. M. Hanagodimath
Manjula Katageri
Govt. First Grade Residential SC/ST’s Model College, Hadalageri, Tq. Muddebihal, Karnataka, India
Srinath
Department of P G Studies and Research in Physics, Gulbarga University, Kalaburagi 585106, Karnataka, India
Shivaleela B
Department of P G Studies and Research in Physics, Gulbarga University, Kalaburagi 585106, Karnataka, India
Sulochana Devar
Department of P G Studies and Research in Physics, Gulbarga University, Kalaburagi 585106, Karnataka, India
S. M. Hanagodimath
Department of P G Studies and Research in Physics, Gulbarga University, Kalaburagi 585106, Karnataka, India
DOI: https://doi.org/10.12723/mjs.77.4

Published 2026-05-29

Keywords

  • Iodinated coumarin derivative,
  • Solvatochromism,
  • Dipole moment,
  • Density functional theory (DFT),
  • Non linear optical (NLO) properties

Copyright (c) 2026

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Abstract

The spectroscopic properties of iodinated coumarin derivatives of                4(3-Iodophenoxymethl)-6-methyl-chromen-2one [4(3IP)6MT] and 6-chloro-4(3-Iodophynoxymethyl)-chromen-2onewere compared experimentally. In pure organic solvents at room temperature, dipole moments (µg and µe) were evaluated using the solvatochromic shift method with Lippert, Bakshiev, and Kawski–Chamma–Viallet equations. The 4(3IP)6MC shows moderate ICT, largely influenced by hydrogen bonding in protic solvents; 4(3IP)6CLC demonstrates pronounced ICT even in nonpolar environments, suggesting stronger donor–acceptor interactions and a highly polar excited state. The change of dipole moments in 4(3IP)6CLC (4.9 D) is more than in 4(3IP)6MC (4.4 D). Further, the Kamlet-Taft and Catalán linear solvation energy relationship model was analyzed, revealing that in 4(3IP)6ClC, chlorine substitution enhances polarizability effects and reduces hydrogen-bonding contributions compared to 4(3IP)6MC with methyl substitution. In the theoretical computational study, (FMO, MEP and NLO) frontier molecular orbital, molecular electrostatic potential and nonlinear optical parameters were evaluated using the DFT/B3LYP/3-21G level in Gaussian 16W. The results indicate enhanced NLO properties for 4(3IP)6ClC, suggesting its suitability as a promising material for advanced optical and imaging applications.

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