Chillargikar Shivakumar, Hanagodimath S M, Patil Omnath, Dever Sulochana
Department of PG Studies and Research in Physics, Gulbarga University, Kalaburagi, 585 106, Karnataka, India.
J Fluoresc. 2025 Aug 18. doi: 10.1007/s10895-025-04465-x.
The absorption and fluorescence characteristics of coumarin derivative 4-(4-Nitro-phenoxymethyl)-benzo[h]chromen-2-one (NM2BC) are studied at room temperature in pure organic solvents to understand the nature of its electronic transitions and solvent interactions. The study aims to investigate the solvent-dependent photophysical behavior of NM2BC and estimate the electric dipole moments in both the ground and excited states using solvatochromic methods. Additionally, the work seeks to explore the intramolecular charge transfer (ICT) nature in the excited state and assess the chemical reactivity and stability of NM2BC. The effects of solvents on spectral characteristics were examined using solvatochromic techniques, and Density Functional Theory (DFT) at the CAM-B3LYP/6-311 + + G (d, p) level was utilized in conjunction with quantum chemistry calculations and the solvatochromic shift to estimate electric dipole moments in both the ground and excited states. The electronic structure was analyzed using Frontier Molecular Orbital (FMO) analysis. To evaluate reactivity and stability, Global Reactivity Descriptors were calculated using FMOs. To determine the preferred electrophilic and nucleophilic attack sites, Molecular Electrostatic Potential (MEP) analysis was performed. Strong interactions and intramolecular charge delocalization were investigated using Natural Bond Orbital (NBO) analysis.
在室温下于纯有机溶剂中研究了香豆素衍生物4-(4-硝基苯氧基甲基)-苯并[h]色烯-2-酮（NM2BC）的吸收和荧光特性，以了解其电子跃迁性质和溶剂相互作用。该研究旨在探究NM2BC的溶剂依赖性光物理行为，并使用溶剂化显色方法估算基态和激发态的电偶极矩。此外，该工作还试图探索激发态下的分子内电荷转移（ICT）性质，并评估NM2BC的化学反应性和稳定性。使用溶剂化显色技术研究了溶剂对光谱特性的影响，并结合量子化学计算和溶剂化显色位移，利用CAM-B3LYP/6-311++G(d,p)水平的密度泛函理论（DFT）来估算基态和激发态的电偶极矩。使用前沿分子轨道（FMO）分析来分析电子结构。为了评估反应性和稳定性，使用FMO计算全局反应性描述符。为了确定优先的亲电和亲核攻击位点，进行了分子静电势（MEP）分析。使用自然键轨道（NBO）分析研究了强相互作用和分子内电荷离域。
