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Bimetallic Fe–Au Carbonyl Clusters Derived from Collman’s Reagent: Synthesis, Structure and DFT Analysis of Fe(CO)4(AuNHC)2 and [Au3Fe2(CO)8(NHC)2]−

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Abstract

The reaction of the Collman’s reagent Na2Fe(CO)4 with two equivalents of Au(NHC)Cl (NHC = IMes, IPr, IBu) in thf results in the bimetallic Fe(CO)4(AuNHC)2 (NHC = IMes, 2; IPr, 3; IBu, 4; IMes = C3N2H2(C6H2Me3)2; IPr = C3N2H2(C6H i3 Pr2)2; IBu = C3N2H2(CMe3)2) clusters in good yields. Heating 2 in dmf at 100 °C results in the higher nuclearity cluster [Au3Fe2(CO)8(IMes)2]− (5). 2–5 have been fully characterized via IR, 1H and 13C NMR spectroscopies and their structures determined by means of single crystal X-ray crystallography. Gas-phase DFT calculations were carried out on 2–5 and the model compound cis-Fe(CO)4(AuIDM)2 (6) (IDM = C3N2H2Me2), in order to better understand the metal–metal and metal–ligand interactions in these compounds without the influence of packing forces.

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Notes

  1. Selected DFT-optimized bond lengths (average values, Å) for compound 5, corresponding Mayer bond orders in parenthesis: Au(IMes)-Fe 2.554 (0.64); Au(bridging)-Fe 2.663 (0.43); Au-C(IMes) 2.064 (0.83); Au···Au 3.050 (0.12).

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Authors and Affiliations

  1. Dipartimento di Scienze Molecolari e Nanosistemi, Ca’ Foscari University of Venice, Via Torino 155, 30175, Mestre, VE, Italy

    Marco Bortoluzzi

  2. Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy

    Cristiana Cesari, Iacopo Ciabatti, Cristina Femoni, Mohammad Hayatifar, Maria Carmela Iapalucci, Rita Mazzoni & Stefano Zacchini

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  1. Marco Bortoluzzi
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Bortoluzzi, M., Cesari, C., Ciabatti, I. et al. Bimetallic Fe–Au Carbonyl Clusters Derived from Collman’s Reagent: Synthesis, Structure and DFT Analysis of Fe(CO)4(AuNHC)2 and [Au3Fe2(CO)8(NHC)2]− . J Clust Sci 28, 703–723 (2017). https://doi.org/10.1007/s10876-016-1073-0

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