The fluorinated 7-hydroxycoumarin derivative molecule is known for its diverse biological activities, including antimicrobial, antioxidant, antitumor, and anti-inflammatory properties. In our article, the electronic structure and properties of the fluorinated 7-hydroxycoumarin derivative molecule were examined in detail using the Density Functional Theory (DFT) calculation method in the Gaussian program. The B3LYP/LanL2MB basis set was used to investigate the specific molecular properties of the fluorinated 7-hydroxycoumarin derivative. Unlike traditional analyses, this study focused on elucidating HOMO-LUMO energy gaps and Molecular Electrostatic Potentials (MEPs), which provide critical information regarding the potential biological activities of the compound and its suitability for drug design applications. Understanding these molecular features not only helps uncover the mechanisms behind observed biological effects but also paves the way for future advances in medicinal chemistry and pharmaceutical development.
Hacer Pi̇r Gümüş (Wed,) studied this question.