Electron deficiency in tetrahedral transition-metal clusters: electronic structure and magnetic properties of [Ru4(C6H6)4(H)4]2+ - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Inorganic Chemistry Année : 2003

Electron deficiency in tetrahedral transition-metal clusters: electronic structure and magnetic properties of [Ru4(C6H6)4(H)4]2+

Résumé

Analysis of the electronic structure of the electron-deficient cluster cation [Ru4(C6H6)4H4]2+ (12+) by density functional theory calculations shows a very small energy gap (0.06 eV) between the diamagnetic singlet state and the paramagnetic triplet state, as a consequence of the absence of a significant Jahn-Teller distortion in the molecular structure of 12+. Magnetic measurements of [1]Cl2, [1][BF4]2, and [1][PF6]2 show 12+ to be diamagnetic in the fundamental state, with some weak temperature-independent paramagnetism, depending upon the nature of the counterion.
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hal-00166364 , version 1 (05-08-2007)

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Régis Gauthier, Frederic Cherioux, Georg Süss-Fink, Jean-Yves Saillard. Electron deficiency in tetrahedral transition-metal clusters: electronic structure and magnetic properties of [Ru4(C6H6)4(H)4]2+. Inorganic Chemistry, 2003, 42, pp.8278-8282. ⟨10.1021/ic030053s⟩. ⟨hal-00166364⟩
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