Chillargikar Shivakumar, Hanagodimath S M
Department of PG Studies and Research in Physics, Gulbarga University, Kalaburagi, Karnataka, 585 106, India.
J Fluoresc. 2025 Jun 4. doi: 10.1007/s10895-025-04345-4.
Coumarin derivatives exhibit significant photophysical properties, making them valuable for various applications. This study investigates the solvatochromic properties of coumarin in pure and binary solvents, complemented by computational estimations of dipole moment, reactivity sites, and stabilization energy. Dipole moments were estimated using solvatochromic shift models, while computational techniques such as NBO and MEP were employed to analyse electronic properties. Results show that the excited-state dipole moment is significantly higher than the ground-state dipole moment, and fluorescence quantum yield correlates well with radiative and non-radiative decay parameters. NBO analysis confirms strong stabilization energy, while MEP mapping highlights key electrophilic and nucleophilic sites. These findings provide valuable insights into the electronic behaviour of coumarin, contributing to the development of optoelectronic materials.
香豆素衍生物具有显著的光物理性质，使其在各种应用中具有重要价值。本研究调查了香豆素在纯溶剂和二元溶剂中的溶剂化显色性质，并辅以偶极矩、反应位点和稳定能的计算估计。使用溶剂化显色位移模型估计偶极矩，同时采用诸如自然键轨道（NBO）和分子静电势（MEP）等计算技术来分析电子性质。结果表明，激发态偶极矩显著高于基态偶极矩，并且荧光量子产率与辐射和非辐射衰变参数具有良好的相关性。NBO分析证实了较强的稳定能，而MEP映射突出了关键的亲电和亲核位点。这些发现为香豆素的电子行为提供了有价值的见解，有助于光电子材料的开发。
