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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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| Main Authors: | , , |
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| Formáid: | Artigo |
| Teanga: | Inglês |
| Foilsithe: |
2011
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| Ábhair: | |
| Rochtain Ar Líne: | 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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