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Yana A. Gromova, Andrey
V. Solovyev, Alexander Yu. Ermilov, Tatyana I. Shabatina
Interaction
of silver clusters with 7-aminocholesterol: non-empirical study
Abstract
Abstract. The structures of small silver clusters (Agn, n
= 1–3, n =13) and their complexes with 7-aminocholesterol (NCh) were
calculated using density functional theory with B3LYP5 parameterization. The
7-aminocholesterol ligand has two active coordination centers: lone pairs on
the N- and O-atoms. Trends in the geometric structure and interaction energy of
the “silver-7 – aminocholesterol” complexes were evaluated depending on the size of the metal cluster. It was
found that coordination of the metal cluster to the nitrogen atom is preferable
in all cases. The most stable complex is Ag3–NCh (Ag3–(N)–NCh),
for which the dissociation energy reaches 15.6 kcal/mol.
Key words: silver clusters, hybrid systems, 7-aminocholesterol, density
functional theory
Copyright (C) Chemistry Dept., Moscow State University, 2002
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