A theoretical study of plutonium diketone complexes for solvent extraction

Laura Gagliardi; Nicholas C. Handy; Chris Kriton Skylaris; Andrew Willetts

doi:10.1016/S0301-0104(99)00359-6

A theoretical study of plutonium diketone complexes for solvent extraction

Laura Gagliardi, Nicholas C. Handy, Chris Kriton Skylaris, Andrew Willetts

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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. (C) 2000 Elsevier Science B.V.

Original language	English (US)
Pages (from-to)	47-55
Number of pages	9
Journal	Chemical Physics
Volume	252
Issue number	1-2
DOIs	https://doi.org/10.1016/S0301-0104(99)00359-6
State	Published - Jan 15 2000
Externally published	Yes

Bibliographical note

Funding Information:
L.G. thanks MURST, and the European Union for support within the “Training Mobility Research”, contract No. ERBFMRXCT96/0088. magic is jointly owned by BNFL and the University of Cambridge. L.G. thanks Professor B.O. Roos for valuable discussions.

Access

10.1016/S0301-0104(99)00359-6

OpenUrl availability

Full text

Cite this

@article{a7602dd1f6a846a9b01d2b8bfe2b825b,

title = "A theoretical study of plutonium diketone complexes for solvent extraction",

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. (C) 2000 Elsevier Science B.V.",

author = "Laura Gagliardi and Handy, {Nicholas C.} and Skylaris, {Chris Kriton} and Andrew Willetts",

note = "Funding Information: L.G. thanks MURST, and the European Union for support within the “Training Mobility Research”, contract No. ERBFMRXCT96/0088. magic is jointly owned by BNFL and the University of Cambridge. L.G. thanks Professor B.O. Roos for valuable discussions. ",

year = "2000",

month = jan,

day = "15",

doi = "10.1016/S0301-0104(99)00359-6",

language = "English (US)",

volume = "252",

pages = "47--55",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - A theoretical study of plutonium diketone complexes for solvent extraction

AU - Gagliardi, Laura

AU - Handy, Nicholas C.

AU - Skylaris, Chris Kriton

AU - Willetts, Andrew

N1 - Funding Information: L.G. thanks MURST, and the European Union for support within the “Training Mobility Research”, contract No. ERBFMRXCT96/0088. magic is jointly owned by BNFL and the University of Cambridge. L.G. thanks Professor B.O. Roos for valuable discussions.

PY - 2000/1/15

Y1 - 2000/1/15

N2 - 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. (C) 2000 Elsevier Science B.V.

AB - 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. (C) 2000 Elsevier Science B.V.

UR - http://www.scopus.com/inward/record.url?scp=0034650099&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034650099&partnerID=8YFLogxK

U2 - 10.1016/S0301-0104(99)00359-6

DO - 10.1016/S0301-0104(99)00359-6

M3 - Article

AN - SCOPUS:0034650099

SN - 0301-0104

VL - 252

SP - 47

EP - 55

JO - Chemical Physics

JF - Chemical Physics

IS - 1-2

ER -

A theoretical study of plutonium diketone complexes for solvent extraction

Abstract

Bibliographical note

Access

OpenUrl availability

Other files and links

Fingerprint

Cite this