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Issue 16, 2017
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NMR analysis of an Fe(I)–carbene complex with strong magnetic anisotropy

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A tricoordinated FeI complex with two cyclic-alkyl(amino) carbene (cAAC) and one chlorido ligand, (cAAC)2FeCl (1), is studied by means of 1H NMR spectroscopy and DFT calculations. Due to the cAAC ligands, which can take significant amounts of spin density from the metal center, and due to the magnetic anisotropy of the FeI ion (P. P. Samuel et al., J. Am. Chem. Soc., 2014, 136, 11964–11971), compound 1 is a rare example of a paramagnetic d-block compound which is expected to have significant contributions from both contact and pseudocontact terms to the hyperfine NMR shift. Compound 1 is fluxional, which makes the analysis of its 1H NMR spectrum more difficult but allows a preliminary assignment from EXSY spectra. Then, a software-aided approach enabled a satisfactory signal assignment of all protons which are distanced from the FeI center and carbene cyclic core, and thereby the extraction of the axial and rhombic components of the magnetic susceptibility anisotropy tensor (Δχ). Components of Δχ enable the calculation of zero-field spitting D and E parameters from solution NMR measurements of 1, and these parameters are compared to previously reported experimental and theoretical values.

Graphical abstract: NMR analysis of an Fe(i)–carbene complex with strong magnetic anisotropy

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The article was received on 02 Feb 2017, accepted on 21 Mar 2017 and first published on 29 Mar 2017

Article type: Paper
DOI: 10.1039/C7DT00408G
Citation: Dalton Trans., 2017,46, 5159-5169
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    NMR analysis of an Fe(I)–carbene complex with strong magnetic anisotropy

    M. Damjanović, P. P. Samuel, H. W. Roesky and M. Enders, Dalton Trans., 2017, 46, 5159
    DOI: 10.1039/C7DT00408G

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