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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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
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container_issue 25
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container_title Physical chemistry chemical physics : PCCP
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creator Autillo, Matthieu
Islam, Md. Ashraful
Jung, Julie
Pilmé, Julien
Galland, Nicolas
Guerin, Laetitia
Moisy, Philippe
Berthon, Claude
Tamain, Christelle
Bolvin, Hélène
description 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.
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title Crystallographic structure and crystal field parameters in the [An(DPA)] series, An = Th, U, Np, Pu
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