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Updated: Jul 25, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Are Actinyl Cations Good Probes for Structure Determination in Solution by NMR?
Md Ashraful Islam1, Matthieu Autillo2, Clovis Poulin-Ponnelle2
1Laboratoire de Chimie et Physique Quantiques, CNRS, Université Toulouse III, 118 route de Narbonne, 31062 Toulouse, France.
Abstract:
We report on NMR spectroscopy, CAS-based method calculations, and X-ray diffraction of AnV and AnVI complexes with a neutral and slightly flexible TEDGA ligand. After checking that pNMR shifts mainly arise from pseudocontact interactions, we analyze pNMR shifts considering the axial and rhombic anisotropy of the actinyl magnetic susceptibilities. The results are compared to those of a previous study performed on [AnVIO2]2+ complexes with dipicolinic acid. It is shown that 5f2 cations (PuVI and NpV) make very good candidates for determining the structure of actinyl complexes in solution by 1H NMR spectroscopy as shown by the invariance of the magnetic properties to the equatorial ligands, as opposed to the NpVI complexes with a 5f1 configuration.
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