Crystallographic structure and crystal field parameters in the [An(DPA)] series, An = Th, U, Np, Pu

The [An IV (DPA) 3 ] 2− series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD and vibrational spectroscopy. First principles calculations were performed, the total electron density is analyzed using the Quantum Theory of Atoms in Molecules. Crystal field parameters and s...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020-07, Vol.22 (25), p.14293-1438
Main Authors: Autillo, Matthieu, Islam, Md. Ashraful, Jung, Julie, Pilmé, Julien, Galland, Nicolas, Guerin, Laetitia, Moisy, Philippe, Berthon, Claude, Tamain, Christelle, Bolvin, Hélène
Format: Article
Language:English
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Summary:The [An IV (DPA) 3 ] 2− series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD and vibrational spectroscopy. First principles calculations were performed, the total electron density is analyzed using the Quantum Theory of Atoms in Molecules. Crystal field parameters and strength parameters are deduced following a previous work on the Ln III analog series e.g. [J. Jung et al. , Chem. - Eur. J. , 2019, 25 , 15112]. The trends in the parameters along the series are compared to the Ln III complexes. They evidence larger covalent interactions and larger J mixing. The [An IV (DPA) 3 ] 2− series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD, vibrational spectroscopy, and first principles calculations.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp02137g