Are Actinyl Cations Good Probes for Structure Determination in Solution by NMR?

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 anis...

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Bibliographic Details
Published in:Inorganic chemistry 2023-07, Vol.62 (28), p.10916-10927
Main Authors: Islam, Md. Ashraful, Autillo, Matthieu, Poulin-Ponnelle, Clovis, Tamain, Christelle, Bolvin, Hélène, Berthon, Claude
Format: Article
Language:English
Subjects:
Chemical Sciences
Physics
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Summary: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.
ISSN:0020-1669
1520-510X
DOI:10.1021/acs.inorgchem.3c00536