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

Maria Teresa Garland, Samia Kahlal, Desmond Mac Leod Carey, Ramiro Arratia-Pérez, Juan Manuel Manríquez, Jean Yves Saillard

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5 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2136-2145
Number of pages10
JournalNew Journal of Chemistry
Volume35
Issue number10
DOIs
Publication statusPublished - Oct 2011

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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