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Exploring flavone reactivity: A quantum mechanical study and TD-DFT benchmark on UV-vis spectroscopy Bhatia, Manjeet Global reactivity Electrophilic index Absorption spectra Natural bond orbital Dispersion correction Density functional theory Flavones are known for their broad spectrum of pharmacological and biological activities, making them promising candidates for drug development and complementary medicine. In this study, a comprehensive analysis of the chemical reactivity, kinetic stability, and biological potential of the flavone molecule is performed using density functional theory (DFT) at the D3-B3LYP/6-311++G(d,p) level. The key molecular properties-proton affinity (PA), ionization energy (IE) and electron affinity (EA)-are calculated alongside global reactivity descriptors such as chemical potential (μ), chemical hardness (η), softness (σ), electrophilic index (ω), and electronegativity (χ). To ensure the reliability and cost-effectiveness of the chosen DFT method, a comparative analysis is performed using various functionals, including D3-B3LYP, wB97XD, M06-2X and MP2. Furthermore, time-dependent DFT (TD-DFT) calculations are performed with multiple functionals B3LYP, CAM-B3LYP, PBE0, M06-2X, LC-wHPBE and wB97XD to investigate the excited-state properties and UV-visible absorption spectra of flavone. The results indicate that CAM-B3LYP, M06-2X, and wB97XD provide the most accurate predictions for the absorption characteristics of the flavone molecule. Atlanta Publishing House LLC 2025-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/2666 10.5155/eurjchem.16.3.242-250.2666 European Journal of Chemistry; Vol. 16 No. 3 (2025): September 2025; 242-250 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2666/2957 Copyright (c) 2025 Manjeet Bhatia https://creativecommons.org/licenses/by-nc/4.0