A theoretical study of plutonium diketone complexes for solvent extraction
A theoretical study of plutonium diketone complexes for solvent extraction
We present a relativistic density functional study on some plutonium compounds with thenoyltrifluoroacetone and similar ligands which can be used in the extraction of plutonium. The method of effective core potentials is used on plutonium. The binding energies of the complexes of plutonium in the formal oxidation states II, IV and VI have been determined and the geometries of some of the complexes have been fully optimized. The stability of the compounds in the different oxidation states and the effect of varying the side groups in the ligands are discussed. Comparisons with analogous uranium compounds are presented.
47-55
Gagliardi, L.
7289d411-f5b8-4b27-ae02-4eac1ee375b3
Handy, N.C.
a268b909-f77c-475a-8c7a-239c4372aa09
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Willetts, A.
d24306c3-24c6-42ec-8317-ab5b006357f2
27 January 2000
Gagliardi, L.
7289d411-f5b8-4b27-ae02-4eac1ee375b3
Handy, N.C.
a268b909-f77c-475a-8c7a-239c4372aa09
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Willetts, A.
d24306c3-24c6-42ec-8317-ab5b006357f2
Gagliardi, L., Handy, N.C., Skylaris, C.-K. and Willetts, A.
(2000)
A theoretical study of plutonium diketone complexes for solvent extraction.
Chemical Physics, 252 (1-2), .
(doi:10.1016/S0301-0104(99)00359-6).
Abstract
We present a relativistic density functional study on some plutonium compounds with thenoyltrifluoroacetone and similar ligands which can be used in the extraction of plutonium. The method of effective core potentials is used on plutonium. The binding energies of the complexes of plutonium in the formal oxidation states II, IV and VI have been determined and the geometries of some of the complexes have been fully optimized. The stability of the compounds in the different oxidation states and the effect of varying the side groups in the ligands are discussed. Comparisons with analogous uranium compounds are presented.
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Submitted date: 12 July 1999
Published date: 27 January 2000
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Local EPrints ID: 39025
URI: http://eprints.soton.ac.uk/id/eprint/39025
PURE UUID: f9961ea5-13cd-4668-a7bb-85bf65e5897d
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Date deposited: 16 Jun 2006
Last modified: 16 Mar 2024 03:51
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Author:
L. Gagliardi
Author:
N.C. Handy
Author:
A. Willetts
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