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Article Dans Une Revue Comptes Rendus. Chimie Année : 2014

Reversible dimerization of viologen radicals covalently linked to a calixarene platform: Experimental and theoretical aspects

Résumé

On the ground of advanced electrochemical, spectroscopic and theoretical data, we have demonstrated that two bipyridinium radicals introduced on the lower rim of a calixarene skeleton can be efficiently and reversibly pi-dimerized. A detailed electrochemical investigation supports the conclusion that the non-covalent association between both electrogenerated radical-cations proceeds intramolecularly with a fast kinetics, the electrochemical behaviour being mostly limited, in the accessible scan range, by the kinetics of the heterogeneous electron transfer. Further insights into the structure and stability of a series of covalently linked pi-dimers have been provided by DFT calculations carried out at various computational levels. A major result of these theoretical investigations is that solvents and dispersion-correcting potentials have to be considered to accurately model the non-covalent interactions involved in pi-dimer complexes.
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hal-01652401 , version 1 (30-11-2017)

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Christophe Kahlfuss, Estelle Metay, Marie-Christine Duclos, Marc Lemaire, Mircea Oltean, et al.. Reversible dimerization of viologen radicals covalently linked to a calixarene platform: Experimental and theoretical aspects. Comptes Rendus. Chimie, 2014, 17 (6), pp.505 - 511. ⟨10.1016/j.crci.2014.01.006⟩. ⟨hal-01652401⟩
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