ELECTRONIC SPECTRA AND PHYSICOCHEMICAL PROPERTIES OF 7-HYDROXYCOUMARIN DERIVATIVES USING DFT AND TD-DFT METHODS
Using DFT and TD-DFT methods with the B3LYP/6-311++G (d,p) hybrid functional, the dye molecule was optimized, and the charge distribution and dipole moments in the ground (μg) and excited (μe) states were calculated. Additionally, the chemical potential (μ), electronegativity (χ), and chemical hardness (η) were evaluated. The low values of the chemical potential for the cationic form of 7-hydroxycoumarin indicate that the cation is more stable and less reactive compared to other forms. The calculations show that the neutral form of the dye molecule has a high chemical hardness, which indicates its low donor ability in this form
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