CH2OH with silver cation in Ag-A/CH3OH zeolite: A DFT study

Density functional theory (DFT) has been applied to model the structure of (Ag•CH2OH/A) complexes previously experimentally characterized by electron paramagnetic resonance (EPR) in zeolite matrices. The magnetic parameters of (Ag•CH2OH/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.