Probing Interaction of Flavonoid Quercetin With Functionalized Graphene: A Detailed Photoluminescence and Theoretical Investigation

ABSTRACT For the very first time, fundamental aspects of interaction between quercetin (Que), a well‐known flavonoid molecule having significant therapeutic potential, and functionalized graphene (FG) materials with varying microstructural and morphological attributes have been investigated in great detail. This work systematically varied parameters such as oxygen content, layer stacking, and structural disorder in FG materials in order to examine the effects on the photophysical properties of Que. Detailed photoluminescence (PL) investigations revealed that Que's PL is enhanced by FG materials with higher oxygen content and moderate stacking, whereas FG materials with increased structural disorder and low oxygen content leads to PL quenching, favoring the non‐radiative decay channels. Evaluation of binding parameters, PL characteristics accompanied by theoretical modeling further emphasize the critical role of the surface chemistry of FG materials in modulating Que's interaction and PL properties. These findings thus establish the utilization of FG materials as a promising platform for stabilizing bioactive molecules, paving the way for applications in drug delivery, biosensing, and bioimaging. This study inclusively demonstrates the critical role of structural modification in tailoring the molecular interactions, hence providing a robust framework for enhancing the bioavailability and therapeutic efficacy of natural compounds through nanotechnology approach.