| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5386929 | Chemical Physics Letters | 2009 | 4 Pages |
Abstract
Density functional theory (DFT) has been applied to model the structure of (AgCH2OH/A)+ complexes previously experimentally characterized by electron paramagnetic resonance (EPR) in zeolite matrices. The magnetic parameters of (AgCH2OH/A)+ were found to depend on the local structure of the zeolite represented by clusters referred to as 3T and 6T, and also on the applied computational method. A spin distribution analysis confirms the one-electron silver-carbon bonding, showing delocalization of an unpaired electron density distributed between the sliver and carbon atoms along the one-electron silver-carbon bond. The results are of relevance for a deeper understanding of the electronic and catalytic properties of zeolites containing silver atoms and clusters.
Related Topics
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Physical and Theoretical Chemistry
Authors
Marek Danilczuk, Dariusz Pogocki, Anders Lund,