Electronic structure and metal-metal communication in (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni) complexes: a DFT investigation - Université de Rennes Accéder directement au contenu
Article Dans Une Revue New Journal of Chemistry Année : 2011

Electronic structure and metal-metal communication in (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni) complexes: a DFT investigation

Résumé

DFT calculations with full geometry optimization have been performed on the series (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni), as well as on the cations of the Fe, Co and Ni complexes. The compounds where M = Fe and Ni (as-indacene series) and M = Mn, Fe and Co (s-indacene series) were found to possess closed-shell ground states. In the mixed-valent cations as well as in the other open-shell species, the degree of metal-metal communication and the participation of the ligand into the spin density were evaluated. In general, the larger the total electron number, the larger the metal-metal communication and ligand participation to the frontier orbitals.
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hal-00860110 , version 1 (10-09-2013)

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Maria Teresa Garland, Samia Kahlal, Desmond Mac-Leod Carey, Ramiro Arratia-Pérez, Juan Manuel Manriquez, et al.. Electronic structure and metal-metal communication in (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni) complexes: a DFT investigation. New Journal of Chemistry, 2011, 35 (10), pp.2136-2145. ⟨10.1039/C1NJ20240E⟩. ⟨hal-00860110⟩
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