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Yana A. Gromova, Alexander Yu. Ermilov, Tatyana I. Shabatina
Interaction of silver
clusters with quercetin
Abstract
Abstract. Silver
nanoparticles (AgNPs) stabilised with quercetin (Que) were obtained by chemical
polyol reduction. The optimisation of the hybrid system synthesis was based on
varying the heating time, the molar ratio of AgNO3–Que, and the pH.
The formation of AgNPs was monitored using UV-visible spectroscopy. The
structures of small silver clusters (Ag, Ag2, Ag3) and
their interaction with the quercetin were calculated using density functional
theory (DFT) with B3LYP5 parameterisation. Trends in the geometric structure
and interaction energy of Agn– quercetin were evaluated depending on the cluster size and coordination
site. It was shown that the dissociation energy increases with the growth of
the metal cluster size. The preferred coordination of Ag atoms is via the
carbonyl oxygen conjugated with the benzoic fragment of quercetin in ring A.
The highest binding energy was obtained for the Ag3 – Que system (10.3 kcal/mol).
Key words:
silver nanoparticles, silver clusters, quercetin, polyol reduction, density
functional theory
Copyright (C) Chemistry Dept., Moscow State University, 2002
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