How do coinage metal ions bind to benzene?
| Autor: | Roland H. Hertwig, Wolfram Koch, Thomas K. Dargel |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Metal ions in aqueous solution
Inorganic chemistry Binding energy Biophysics chemistry.chemical_element Condensed Matter Physics Ring (chemistry) Copper Metal chemistry.chemical_compound Crystallography Coupled cluster chemistry visual_art Physics::Atomic and Molecular Clusters visual_art.visual_art_medium Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Benzene Molecular Biology |
| Zdroj: | Molecular Physics. 96:583-591 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268979909482995 |
| Popis: | The interaction of the metal ions Cu+, Ag+, and Au+ with a benzene molecule has been investigated employing various quantum chemical strategies such as density functionals, Hartree—Fock, second-order perturbation theory and coupled cluster techniques. The three coinage metal cations show interesting differences in their preferred site of complexation with the π system of benzene. Cu+ prefers a highly symmetric η6 arrangement. In the Ag+—C6H6 complex the metal ion can change its position above the whole π plane of benzene virtually barrier free. For Au+ the calculations predict as favoured site of complexation a position above the carbon backbone, i.e., at the periphery and not in the centre of the benzene ring. Unlike copper or silver, this latter site of complexation is significantly less stable in the case of gold. At our most sophisticated level of theory, the computationally predicted binding energies agree well with the experimental numbers for the copper and silver complexes. For the gold complex on... |
| Databáze: | OpenAIRE |
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