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Sensitivity of magnetic anisotropy in the solid state for lanthanide complexes with small crystal field splitting.

Vonci, Michele and Mason, Kevin and Neil, Emily R. and Yufit, Dmitry S. and McInnes, Eric J. L. and Parker, David and Chilton, Nicholas F. (2019) 'Sensitivity of magnetic anisotropy in the solid state for lanthanide complexes with small crystal field splitting.', Inorganic chemistry., 58 (9). pp. 5733-5745.


Knowledge of the crystal structure of a monometallic inorganic molecule is often sufficient to calculate its electronic structure and interpret its magnetic properties. Here we show that for a series of nine-coordinate lanthanide complexes based on the 1,4,7-tris[(6-carboxypyridin-2-yl)methyl]-1,4,7-triazacyclononane ligand, the electronic structure is hypersensitive to geometric structure and to the presence of non-coordinated lattice solvent, which renders the magnetic and spectroscopic properties very difficult to interpret. We explore possible explanations for the peculiar electron paramagnetic resonance (EPR) spectra and conclude that a number of entangled factors are at play across the samples, and hence that great care should be taken in the interpretation of EPR spectra for systems with small magnetic anisotropy, even when the molecular structure is known.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Publisher statement:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic chemistry copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Date accepted:No date available
Date deposited:12 June 2019
Date of first online publication:18 April 2019
Date first made open access:18 April 2020

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