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Andrey V. Soloviev, Alexander Yu. Ermilov, Yurii N. Morosov, Tatyana I. Shabatina
Modelling
of silver cluster complexes with antibacterial medication dioxidine
Abstract
Abstract. By the method of the
electron density functional in the variant DFT/B3LYP5 the structures of small
silver clusters (Agn, n = 1–3, 13) and their molecular
complexes with antibacterial medication dioxidine (Dx) were calculated. The
features in the geometric structure and energy of the interaction “metal
cluster – dioxidine ligand” depending on the size (nuclearity) of the metal
cluster are considered. For small clusters (n = 1–3), the tendency of
metal coordination to only one of the oxygen atoms of the ligand molecule was
revealed. The most stable are the complexes of silver trimers Dx–Ag3
and the icosahedral cluster of silver Dx–Ag13. These complexes are
coordinated by two oxygen atoms of the hydroxyl groups of the dioxydine
molecule at once. The difference between the obtained optimized structures of
the silver-dioxidine complexes and the previously studied silver complexes with
hydroxide ligands, for which the hydrogen atom of the hydroxyl group of the
ligand is displaced during interaction, is shown.
Key words: Electron density functional method, silver clusters,
molecular complexes with the antibacterial drug dioxidine
Copyright (C) Chemistry Dept., Moscow State University, 2002
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