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Alexander Yu. Ermilov, Andrey V. Soloviev, Yurii N. Morosov, Tatyana I. Shabatina
Interaction of copper
clusters with dioxidine
Abstract
Abstract.DFT-modelling with B3LYP5 parametrization was
performed for small copper clusters (Cu2, Cu3, Cu13)
and their complexes with antibacterial drug dioxidine (2,3-bis-(hydroxymethyl)quinoxaline
1,4-di-N-oxide, Dx). The tendencies of changing of geometry configurations and
interaction energies depending on metal cluster size are identified.
Dissociation energy increases with the cluster size. The dissociation energy of
the most stable “Cu3–Dx” complex is 55.1 kcal/mol. Metal atoms
form coordination bonds with either one or two oxygen atoms of in all
complexes.
Key words: DFT modelling, hybrid nanoforms,
antibacterial medication dioxidine, silvernanoparticles
Copyright (C) Chemistry Dept., Moscow State University, 2002
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