Density functional theory (DFT) has been applied to model the structure of ((AgCH2OH)-C-center dot/A)(+) complexes previously experimentally characterized by electron paramagnetic resonance (EPR) in zeolite matrices. The magnetic parameters of ((AgCH2OH)-C-center dot/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. (C) 2008 Elsevier B. V. All rights reserved.