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Density Functional Theory Study of an All Ferrous 4Fe-4S Cluster

The all-ferrous, carbene-capped Fe(4)S(4) cluster, synthesized by Deng and Holm (DH complex), has been studied with density functional theory (DFT). The geometry of the complex was optimized for several electronic configurations. The lowest energy was obtained for the broken-symmetry (BS) configurat...

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Detalhes bibliográficos
Main Authors: Chakrabarti, Mrinmoy, Münck, Eckard, Bominaar, Emile L.
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3107574/
https://ncbi.nlm.nih.gov/pubmed/21476577
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ic102287j
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