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

• Published in: Chemical physics letters Vol. 439; no. 1; pp. 190 - 198
• Main Author: Matteo, Andrea di
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 04.05.2007
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2007.03.040

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. 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 PBE0 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 PBE0 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.