0000000000481732

AUTHOR

Laurent Joubert

showing 2 related works from this author

IR fingerprints of U(VI) nitrate monoamides complexes: a joint experimental and theoretical study.

2010

Infrared spectra of 0.5 mol·L-1 uranium(VI) nitrate monoamide complexes in toluene have been recorded and compared with infrared spectra calculated by DFT. The investigated monoamides were N,N- dimethylformamide (DMF), N,N-dibutylformamide (DBF), and N,N- dicyclohexylformamide (DcHF). The validity of DFT calculations for describing uranium nitrate monoamide complexes has been confirmed as a fair agreement between experimental and calculated spectra was obtained. Furthermore, a topological analysis of the electron density has been carried out to characterize monoamide-uranium interactions. From this work, it appears that the increase of stability of uranylmonoamide complexes may be directly …

Theoretical studyElectron densityTopological analysis Engineering controlled terms: DimethylformamideInorganic chemistryDFT calculationStrontium compoundchemistry.chemical_elementInfrared spectroscopyLigand010402 general chemistryTopology01 natural sciencesElectrostatic interactionSpectral linechemistry.chemical_compoundDelocalized electronNitratePositive charge[CHIM]Chemical SciencesPhysical and Theoretical ChemistryElectron densitieInfrared spectrumSpectroscopyComputingMilieux_MISCELLANEOUSLigand molecule010405 organic chemistrySulfur compoundUraniumTolueneN N-Dimethylformamide0104 chemical sciencesStable complexe[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrychemistryOrganic solventUraniumPhysical chemistryDegree of polarizationDegree of polarizationMonoamideUranium compounds Engineering main heading: ComplexationTolueneThe journal of physical chemistry. A
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A density functional theory study of uranium(VI) nitrate monoamide complexes.

2011

Density functional theory calculations were performed on uranyl complexed with nitrate and monoamide ligands (L) [UO(2)(NO(3))(2)·2L]. The obtained results show that the complex stability is mainly governed by two factors: (i) the maximization of the polarizability of the coordinating ligand and (ii) the minimization of the steric hindrance effects. Furthermore, the electrostatic interaction between ligands and uranium(vi) was found to be a crucial parameter for the complex stability. These results pave the way to the definition of (quantitative) property/structure relationships for the in silico screening of monoamide ligands with improved extraction efficiency of uranium(vi) in nitrate ac…

Steric effectsLigandExtraction (chemistry)Inorganic chemistryGeneral Physics and Astronomychemistry.chemical_elementUraniumUranylUranium complexes DFT nitrate acidic solutionchemistry.chemical_compoundchemistryNitrateComputational chemistryPolarizabilitySettore CHIM/03 - Chimica Generale E InorganicaDensity functional theoryPhysical and Theoretical ChemistryPhysical chemistry chemical physics : PCCP
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