Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach

Though the gas sensing applications of graphdiyne have widely reported; however, biosensing utility needs to be explored. This study deals with sensitivity nanoflake (GDY) towards uric acid (UA) within density functional framework. The is allowed interact from all possible orientations. Based on these interacting geometries, complexes are differentiated naming, i.e., UA1@GDY, UA2@GDY, UA3@GDY, and UA4@GDY (Fig. 1). essence interface interactions UA GDY derived by computing geometric, energetic, electronic, optical properties. adsorbing affinity evaluated at ?B97XD/6–31 + G(d, p) level theory. stabilities quantified through interaction energies (Eint) reasonable accuracy. calculated Eint ? 31.13, 25.87, 20.59, 16.54 kcal/mol, respectively. In comparison it revealed that higher stability facilitated ?-? stacking. Other energetic analyses including symmetry adopted perturbation theory (SAPT), noncovalent index (NCI), quantum atoms in molecule (QTAIM) provide evidence dominating dispersion energy stabilizing resultant complexes. HOMO–LUMO energies, NBO charge transfer, UV–vis analysis justify electronic transition plays a role ?-stacked geometries over other present findings bestow via ?-stacking interactions.