Journal Article10.1515/RACT-2014-2094
Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study
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TL;DR: In this paper, the extraction of Pu(IV) with n-octyl(phenyl)-N, N-diisobutyl-methyl carbamoyl phosphine oxide (CMPO) and diphenyl-N, n-dimitriuploxymorphine-morphine (DPM) was studied by using density functional theory (DFT) combined with relativistic small core pseudopotentials.
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Abstract: The extraction complexes of Pu(IV) with n-octyl(phenyl)-N, N-diisobutyl-methylcarbamoyl phosphine oxide (CMPO) and diphenyl-N, N-diisobutyl carbamoyl phosphine oxide (Ph2CMPO) have been studied by using density functional theory (DFT) combined with relativistic small-core pseudopotentials. For most complexes, the CMPO and Ph2CMPO molecules are coordinated as bidentate chelating ligands through the carbonyl oxygen and phosphoric oxygen atoms. The metal-ligand bonding is mainly ionic for all of these complexes. The neutral PuL(NO3)(4) and PuL2 (NO3)(4) complexes are predicted to be the most thermodynamically stable molecules according to the metal-ligand complexation reactions. In addition, hydration energies may also play a significant role in the extractability of CMPO and Ph2CMPO for the plutonium cations. In most cases, the complexes with CMPO possess qualitatively similar geometries and electron structures to those with Ph2CMPO, and they also have comparable metal-ligand binding energies. Thus, replacement of alkyl groups by phenyl groups at the phosphorus atom of CMPO seems to have no obvious influence on the extraction of Pu(IV).
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Citations
Understanding the interactions of neptunium and plutonium ions with graphene oxide: scalar-relativistic DFT investigations.
TL;DR: This study considers four types of GOs modified by hydroxyl, carboxyl, and carbonyl groups at the edge and epoxy group on the surface to investigate the interaction mechanisms between actinide cations such as Np(V) and Pu(IV, VI) ions and GO.
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Solvent extraction of U(VI) by trioctylphosphine oxide using a room-temperature ionic liquid
TL;DR: In this paper, the authors investigated solvent extraction of U(VI) from aqueous solutions into a commonly used ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C(4)mim][NTf2]) using trioctylphosphine oxide (TOPO) as an extractant.
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A concept for disposal of highly acidic spent nuclear fuel solutions at PSI
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