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- W2079530166 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." @default.
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- W2079530166 date "2009-02-01" @default.
- W2079530166 modified "2023-09-23" @default.
- W2079530166 title "Interaction of CH2OH with silver cation in Ag–A/CH3OH zeolite: A DFT study" @default.
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- W2079530166 doi "https://doi.org/10.1016/j.cplett.2008.12.060" @default.
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