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Issue 40, 2016
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Structural movies of the gradual spin-crossover in a molecular complex at various physical scales

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Abstract

The thermally induced Spin-CrossOver (SCO) undergone by the mononuclear iron(II) complex [Fe(PM-AzA)2(NCS)2] (PM = N-2′-pyridylmethylene, AzA = 4-(phenylazo)aniline) is fully pictured by a quasi-continuous structural determination all along the spin-state modification within the sample. This large scale multi-temperature Single-Crystal X-Ray Diffraction (SCXRD) investigation leads to making structural movies. The latter reveal or confirm some features of the SCO that are subsequently validated by the same systematic investigation performed on a zinc isostructural analogue complex. Notably, the continuous views of the temperature dependencies of the unit-cell parameters, the dilatation tensors, the metal coordination sphere geometry and the intermolecular distances confirm a few of the structure–property relationships already known for SCO materials. In parallel, the examination of the temperature dependencies of the atomic coordinates and the atomic displacement parameters reveals unexpected behaviours in this gradual SCO material such as antagonistic atomic movements due to the single SCO and the pure thermal effects.

Graphical abstract: Structural movies of the gradual spin-crossover in a molecular complex at various physical scales

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Publication details

The article was received on 18 Jul 2016, accepted on 13 Sep 2016 and first published on 13 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP04987G
Citation: Phys. Chem. Chem. Phys., 2016,18, 28307-28315

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    Structural movies of the gradual spin-crossover in a molecular complex at various physical scales

    S. Lakhloufi, M. H. Lemée-Cailleau, G. Chastanet, P. Rosa, N. Daro and P. Guionneau, Phys. Chem. Chem. Phys., 2016, 18, 28307
    DOI: 10.1039/C6CP04987G

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