title: Polarized Neutron Diffraction to Probe Local Magnetic Anisotropy of a Low-Spin Fe(III) Complex.
abstract: We have determined by polarized neutron diffraction (PND) the low-temperature molecular magnetic susceptibility tensor of the anisotropic low-spin complex PPh4 [Fe(III) (Tp)(CN)3]⋅H2O. We found the existence of a pronounced molecular easy magnetization axis, almost parallel to the C3 pseudo-axis of the molecule, which also corresponds to a trigonal elongation direction of the octahedral coordination sphere of the Fe(III) ion. The PND results are coherent with electron paramagnetic resonance (EPR) spectroscopy, magnetometry, and ab initio investigations. Through this particular example, we demonstrate the capabilities of PND to provide a unique, direct, and straightforward picture of the magnetic anisotropy and susceptibility tensors, offering a clear-cut way to establish magneto-structural correlations in paramagnetic molecular complexes.
authors.affiliation: Laboratoire Léon Brillouin, CEA-CNRS, UMR12, CEA Saclay, 91191, Gif-sur-Yvette, France.
authors.forename: Karl
authors.initials: K
authors.lastname: Ridier
authors.affiliation: Institut Parisien de Chimie Moléculaire (IPCM), Sorbonne Universités, UPMC Paris 6, UMR 8232, 4 place Jussieu, 75252, Paris cedex 5, France.
authors.forename: Abhishake
authors.initials: A
authors.lastname: Mondal
authors.affiliation: Institut des Sciences Chimiques de Rennes, Université de Rennes 1, UMR 6226 CNRS, 263 Av. du Général Leclerc, 35042, Cedex Rennes, France.
authors.forename: Corentin
authors.initials: C
authors.lastname: Boilleau
authors.affiliation: Institut des Sciences Chimiques de Rennes, Université de Rennes 1, UMR 6226 CNRS, 263 Av. du Général Leclerc, 35042, Cedex Rennes, France.
authors.forename: Olivier
authors.initials: O
authors.lastname: Cador
authors.affiliation: Laboratoire Léon Brillouin, CEA-CNRS, UMR12, CEA Saclay, 91191, Gif-sur-Yvette, France. beatrice.gillon@cea.fr.
authors.forename: Béatrice
authors.initials: B
authors.lastname: Gillon
authors.affiliation: Laboratoire Léon Brillouin, CEA-CNRS, UMR12, CEA Saclay, 91191, Gif-sur-Yvette, France.
authors.forename: Grégory
authors.initials: G
authors.lastname: Chaboussant
authors.affiliation: Institut des Sciences Chimiques de Rennes, Université de Rennes 1, UMR 6226 CNRS, 263 Av. du Général Leclerc, 35042, Cedex Rennes, France.
authors.forename: Boris
authors.initials: B
authors.lastname: Le Guennic
authors.affiliation: Institut des Sciences Chimiques de Rennes, Université de Rennes 1, UMR 6226 CNRS, 263 Av. du Général Leclerc, 35042, Cedex Rennes, France.
authors.forename: Karine
authors.initials: K
authors.lastname: Costuas
authors.affiliation: Institut Parisien de Chimie Moléculaire (IPCM), Sorbonne Universités, UPMC Paris 6, UMR 8232, 4 place Jussieu, 75252, Paris cedex 5, France.
authors.forename: Rodrigue
authors.identifier: http://orcid.org/0000-0003-3510-5112
authors.initials: R
authors.lastname: Lescouëzec
keywords: EPR spectroscopy; density functional calculations; magnetic anisotropy; molecular magnetism; polarized neutron diffraction