Electronic structure and metal-metal communication in (CpM) (as-indacene) and (CpM)(s-indacene) (M = Mn, Fe, Co, Ni) complexes: A DFT investigation
New Journal of Chemistry, ISSN: 1369-9261, Vol: 35, Issue: 10, Page: 2136-2145
2011
- 8Citations
- 12Captures
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Article Description
DFT calculations with full geometry optimization have been performed on the series (CpM)(as-indacene) and (CpM)(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. © 2011 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.
Bibliographic Details
Royal Society of Chemistry (RSC)
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