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DOI : 10.1186/s13321-016-0129-3.
Résumé

La RMN dans les solides paramagnétiques est un sujet de recherches en rapide expansion de-
puis une vingtaine d'années. L'avènement concomitant de technologies de très hautes vitesses
de rotation à l'angle magique (UF-MAS) et de méthodes à large bandes dans les solides (SHAP et
S3AP) a permis de faciliter l'obtention de données RMN dans des solides qui étaient réputés pour
les difficultés qu'ils posaient pour l'acquisition et l'interprétation.

Si l'acquisition de données a été facilitée par ces développements technologiques, on a vu en
parallèle se développer des méthodes de calcul pour interpréter ces mesures en termes de struc-
ture magnétique locale.

Dans un contexte où de nombreuses techniques sont à l'œuvre pour caractériser ces proprié-
tés magnétiques locales, il peut paraître anachronique de développer de nouvelles méthodes de
mesure. Cependant, si l'on fait état de la complémentarité de la RPE et de la RMN, de la néces-
sité d'équipement lourd pour la diffraction de neutrons polarisés ou la spin-rotation de muons, il
peut-être intéressant d'ajouter de nouvelles techniques à l'état de l'art en détermination de struc-
ture magnétique.

Ainsi le projet proposé ici consiste à systématiser les méthodes développées au cours des 20 dernières années et poser des bornes à l'utilisation de méthodes de calculs approchées mais rapides pour faciliter l'interprétation dans des contextes variés et accessibles à la RMN des solides paramagnétiques.

Mots-clés: RMN des solides, susceptibilité magnétique, anisotropie, matériaux

Abstract

NMR of paramagnetic solids is a rapidly expanding research subject since 20 years. The simul-
taneous upcoming of ultra-fast magic angle spinning (UF-MAS) and broadband methods in solid-
state NMR (SHAP and S3AP) has made the acquisition of solid-state NMR data on paramagnetic
systems much easier.

Parallel to these developments, ab-initio calculation on such systems were developped in order
to give clear interpretation on these newly made measurements.

It may come as a nonsense to try and develop new method for local magnetic structure in a
context where many efficient techniques already exist. However, when we consider the comple-
mentarity of EPR and NMR, or the necessity of heavy equipment required for polarized neutron
diffraction or muon spin-rotation, it might be interesting to add a new tool in the state-of-the-art
in local magnetic structure determination.

That is why this project aims to rationalize the solid-state NMR methods developped in the
past 20 years for paramagnetic systems and set clear borders for approximate but fast calculation
on such systems in order to facilitate the interpretation of NMR data in various situations that are
accessible to solid-state NMR of paramagnetic systems.
**Keywords:** Solid-state NMR, magnetic susceptibility, anisotropy, materials