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. Structural, electronic and magnetic properties of methylviologen have been studied by model rooted in the density functi...
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Published in | Chemical physics letters Vol. 439; no. 1; pp. 190 - 198 |
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Main Author | |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
04.05.2007
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Online Access | Get full text |
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Summary: | 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. |
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ISSN: | 0009-2614 1873-4448 |
DOI: | 10.1016/j.cplett.2007.03.040 |