Interaction of Silver Clusters with Dihydroquercetin

Abstract The structures of small silver clusters (Agn, n = 1–3) and their complexes with dihydroquercetin were calculated using the density functional theory (DFT) method in the B3LYP5 parameterization. The ligand dihydroquercetin (DHQ) belongs to the class of natural flavonoids and has pronounced antioxidant and anti-inflammatory properties. The combination of silver nanoparticles (AgNPs) with such a ligand may lead to the creation of new forms of medicinal preparations with even more pronounced therapeutic properties. There are several active coordination centers in the structural formula of DHQ for Ag atoms with its functional groups. In this work, trends in the geometric structure and interaction energy of Ag-DHQ complexes were evaluated depending on the size of the metal cluster. The most stable complexes are those of the Ag3 with the ligand upon coordination of atoms via the –OH group (C3, ring A) and –OH groups (C3', C4', ring B), the dissociation energies of the complexes amounted to 13.2 and 13.0 kcal/mol respectively.