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Aleksander
Yu. Ermilov, Yana A. Gromova, Tatiana I. Shabatina
Interaction of copper clusters with cholesterol and
thio-cholesterol. non-empirical study
Abstract
The structural
geometries of small copper clusters (Cu2, Cu3, Cu13)
and of their complexes with Cholesterol (Ch) and Thio-Cholesterol (TCh) ligands
were studied by DFT/ B3LYP5-method. General trends in evolution of complexes
geometries and interaction energies of copper clusters of different nuclearity
with Cholesterol (Thio-Cholesterol) ligands upon the copper cluster size
(number of copper atoms). It was shown the significant deviations in the structures
of copper clusters’ complexes with cholesteric ligands in comparison to the
silver-containing complexes studied previously. Thus, in Ch–Cu13
complex structure icosahedral fragment is significantly elongated in 3-order
axis direction. The biligand complex of icosahedral copper cluster (TCh)2Cu13
possessed the highest energy stability.
Key words: copper clusters, hybrid
materials, cholesterol, cholesterol, density functional method
Copyright (C) Chemistry Dept., Moscow State University, 2002
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