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Yana A. Gromova, Alexander Yu. Ermilov, Tatyana I. Shabatina
Interaction of silver
clusters with dihydroquercetin
Abstract
Abstract. Using the density
functional theory (DFT) method with B3LYP5 parametrization, the structures of
small silver clusters (Agn, n = 1–3) and their
complexes with dihydroquercetin were calculated. The ligand dihydroquercetin
(DHQ) belongs to the class of flavonoids and possesses pronounced antioxidant
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.
Key words: silver nanoparticles, silver clusters,
dihydroquercetin, natural flavonoids, density functional theory
Copyright (C) Chemistry Dept., Moscow State University, 2002
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