The electronic structure of the electron-reservoir complex CpFe(hexamethylbenzene) revisited: a regular metal-centered SOMO |
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Authors: | Saida Bendjaballah |
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Institution: | Laboratoire de Chimie du Solide et Inorganique Moléculaire, UMR CNRS 6511, Institut de Chimie de Rennes, Université de Rennes 1, 35042 Rennes Cedex, France |
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Abstract: | While all the available experimental and theoretical data on 19-electron electron reservoir complexes of the general type (η5-C5R5)Fe(η6-arene) (R = H, Me) agree for a SOMO participation of Fe being larger than that of the Cp and arene ligands, recent DFT calculations disagree on only one compound, namely CpFe(HMB) (HMB = hexamethylbenzene). The reported calculations show clearly that CpFe(HMB) is not an exception and has iron-based SOMO, like all the members of the (η5-C5R5)Fe(η6-arene) (R = H, Me) family. |
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Keywords: | 19-Electron complexes Electronic structure |
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