Structural, electronic and magnetic properties of methylviologen in its reduced forms

Structural, electronic and magnetic properties of methylviologen have been studied by model rooted in the density functional theory, both in the gas phase and in aqueous solution. In particular, vertical excitation energies were computed by PBEO hybrid functional in the framework of a time dependent DFT (TDDFT) approach, whereas the polarizable continuum model (PCM) was used to take solvent effect into account. From a quantitative point of view, the PBEO hybrid functional provides accurate description of structural, vibrational, magnetic properties, as well as of redox potential in the solvent. Some insights on the differences observed for methylviologen in changing the redox state and the medium are given. (C) 2007 Elsevier B.V. All rights reserved.