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RESEARCH PAPER · Dalton Transactions · 2014

The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation – a theoretical approach

Jerzy Narbutt, Artur Wodyński, Magdalena Pecul

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The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation – a theoretical approachOriginalElucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations15Theoretical insights into the separation of Am( iii ) over Eu( iii ) with PhenBHPPA34TRLFS study on the complexation of Cm( iii ) and Eu( iii ) with SO 3 -Ph-BTBP37SACSESS – the EURATOM FP7 project on actinide separation from spent nuclear fuels23Structure and separation quality of various N- and O-donor ligands from quantum-chemical calculations10A closer look on the coordination of soft nitrogen-donor ligands to Cm( iii ): SO 3 -Ph-BTBP8Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysis74New insights into the selectivity of four 1,10-phenanthroline-derived ligands toward the separation of trivalent actinides and lanthanides: a DFT based comparison study57The SACSESS Hydrometallurgy Domain — An Overview21The separation mechanism of Am( iii ) from Eu( iii ) by diglycolamide and nitrilotriacetamide extraction reagents using DFT calculations38Towards the origin of effective An(III)/Ln(III) separation by tridentate N-donor ligands: a theoretical study on atomic charges and polarisabilities for Cm(III)/Gd(III) separation19Structure, Bonding, and Electronic Properties of Four Rare Earth Complexes with a Phenoxyacetic Acid Ligand: X-ray Diffraction and DFT Studies15Adsorptive interaction of 90Y and 90Sr with diglycolamide based resin: a density functional theory3Novel amidoamine functionalized multi-walled carbon nanotubes for removal of mercury(II) ions from wastewater: Combined experimental and density functional theoretical approach104“Straining” to Separate the Rare Earths: How the Lanthanide Contraction Impacts Chelation by Diglycolamide Ligands111Elucidation of complexation of tetra and hexavalent actinides towards an amide ligand in polar and non-polar diluents: Combined experimental and theoretical approach6A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry36Complexation of tetraalkyl diglycolamides with trivalent f-cations in a room temperature ionic liquid: extraction and spectroscopic investigations25Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er( iii ) complexes30Ligands for f-element extraction used in the nuclear fuel cycle486Separation of Am 3+ and Eu 3+ using hexa- n -octylnitrilo triacetamide (HONTA): complexation, extraction, luminescence, EXAFS and DFT studies31Theoretically unraveling the separation of Am( iii )/Eu( iii ): insights from mixed N,O-donor ligands with variations of central heterocyclic moieties83Thermodynamic, Spectroscopic, and Computational Studies of f -Element Complexation by N -Hydroxyethyl-diethylenetriamine- N,N ′, N ″, N ″-tetraacetic Acid24Insight into the Complexation of Actinides and Lanthanides with Diglycolamide Derivatives: Experimental and Density Functional Theoretical Studies44Synthesis and characterization of yttrium, europium, terbium and dysprosium complexes containing a novel type of triazolyl–oxazoline ligand21Radiometric evaluation of diglycolamide resins for the chromatographic separation of actinium from fission product lanthanides28Chemical Potential of the Solvent: A Crucial Player for Rationalizing Host–Guest Affinities21Complexation thermodynamics of tetraalkyl diglycolamides with trivalent f-elements in ionic liquids: spectroscopic, microcalorimetric and computational studies17Uncovering the impact of ‘capsule’ shaped amine-type ligands on Am( iii )/Eu( iii ) separation30A diglycolamide-functionalized TREN-based dendrimer with a ‘crab-like’ grip for the complexation of actinides and lanthanides17Luminescent europium( iii ) complexes containing an electron rich 1,2,3-triazolyl-pyridyl ligand4Theoretical studies on the synergistic extraction of Am 3+ and Eu 3+ with CMPO–HDEHP and CMPO–HEH[EHP] systems27Understanding Am 3+ /Cm 3+ separation with H 4 TPAEN and its hydrophilic derivatives: a quantum chemical study32DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases22Controlling Actinide Extraction Chemistry (Separation of Actinides from Lanthanides as Part of Nuclear Fuel Recycling)2Extraction of trivalent europium and americium by the synergistic mixture of bis-1,2-dicarbollylcobaltate and N,N,N′,N′-tetraoctyl diglycolamide in highly polar 3-nitro-α,α,α-trifluorotoluene solvent6A modular process for the treatment of high level liquid waste (HLLW) using solvent-impregnated graphene aerogel5Pentavalent Curium, Berkelium, and Californium in Nitrate Complexes: Extending Actinide Chemistry and Oxidation States22A theoretical investigation on the selective extraction of Cu(II) from Ni(II) by 2-aminomethylpyridine derivatives: A DFT study6Role of Ligand Straining in Complexation of Eu3+–Am3+ Ions by TPEN and PPDEN, Scalar Relativistic DFT Exploration in Conjunction with COSMO-RS10Influence of complexing species on the extraction of trivalent actinides from lanthanides with CyMe4–BTBP: a theoretical study11Theoretical Insights into Preorganized Pyridylpyrazole-Based Ligands toward the Separation of Am(III)/Eu(III)60Influence of a Pre‐organized N‐Donor Group on the Coordination of Trivalent Actinides and Lanthanides by an Aminopolycarboxylate Complexant10Binding affinity of pyridines with Am III /Cm III elucidated by density functional theory calculations5Recovery of critical materials from mine tailings: A comparative study of the solvent extraction of rare earths using acidic, solvating and mixed extractant systems120Comparative Study of Complexes of Rare Earths and Actinides with 2,6-Bis(1,2,4-triazin-3-yl)pyridine24Novel diamide ligands with a central carbonyl group and their comparative evaluation with the diglycolamide ligand: synthesis, extraction, DFT and chromatographic studies6Solvent Extraction for Nuclear Power12Remarkable Enhancement in Extraction of Trivalent f-Block Elements Using a Macrocyclic Ligand with Four Diglycolamide Arms: Synthesis, Extraction, and Spectroscopic and Density Functional Theory Studies37Complexation of trivalent lanthanides and actinides with diethylenetriaminepentaacetic acid: Theoretical unraveling of bond covalency26Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton41Insights into the Extraction of Actinides from Lanthanides Using 3,3’‐Dimethoxy‐phenyl‐bis‐1,2,4‐triazinyl‐2,6‐pyridine Ligand – A DFT Study16Trichotomic separation of light and heavy lanthanides and Am by batchwise multi-stage extractions using TODGA5Experimental evaluation of the stabilization of the COT orbitals by 4f orbitals in COT 2 Ce using a Hubbard model5Complexation and Separation of Trivalent Actinides and Lanthanides by a Novel DGA Derived from Macrocyclic Crown Ether: Synthesis, Extraction, and Spectroscopic and Density Functional Theory Studies28Recent Progress in Trivalent Actinide and Lanthanide Solvent Extraction and Coordination Chemistry with Triazinylpyridine N Donor Ligands55Ligand Structure and Topology Effects in Complexation Selectivity of Am 3+ and Eu 3+ with ′O′, ′N′ and ′S′ Heterocyclic Diamides: A DFT Study4Synthesis of versatile diglycolamide grafted dendritic polymer and using it as a ligand for metal partitioning2Prediction of An(III)/Ln(III) Separation by 1,2,4-Triazinylpyridine Derivatives15Theoretical Insights into the Separation of Am(III)/Eu(III) by Hydrophilic Sulfonated Ligands23Computational Modeling of Metal Separations by Solvent Extraction0Effects of coordinating heteroatoms on molecular structure, thermodynamic stability and redox behavior of uranyl( vi ) complexes with pentadentate Schiff-base ligands9Theoretical insights into the separation of Am( iii )/Eu( iii ): designing ligands based on a preorganization strategy18Theoretical unraveling of the separation of trivalent Am and Eu ions by phosphine oxide ligands with different central heterocyclic moieties16Comparative study on the extraction performance of Nd(III) by isomeric unsymmetrical diglycoamides4Theoretical Insights into the Selective Separation of Am(III)/Eu(III) Using Hydrophilic Triazolyl-Based Ligands36The impact of the electric field of metal ions on the vibrations and internal hydrogen bond strength in alkali metal ion di- and triglycine complexes11Electroanalytical Chemistry of Lanthanides/Actinides and the Feasibility of Direct Electrodeposition in Ligand Containing Ionic Liquids: A Comprehensive Review15Experimental and theoretical studies on the extraction behavior of Cf( iii ) by NTAamide(C8) ligand and the separation of Cf( iii )/Cm( iii )7Theoretical Insights into the Substitution Effect of Phenanthroline Derivatives on Am(III)/Eu(III) Separation33Strategies for improving extraction capacity through preorganization structure: A novel 5,6-bicyclicmalonamide extractant (THPPD)4Elucidating the speciation of extracted lanthanides by diglycolamides49Theoretical Insights into the Selectivity of Hydrophilic Sulfonated and Phosphorylated Ligands to Am(III) and Eu(III) Ions16Enhanced Am/Eu separation ability of disulfonated diamide N-heterocyclic ligands by adjusting N-, O-donor affinity: A theoretical comparative study17Selective recovery of rare earth metals from acid mine drainage by pyrrolidine diglycolamide silica column11Theoretical Insights on the Complexation of Americium(III) and Europium(III) with Diglycolamide- and Dimethylacetamide-Functionalized Calix[4]arenes11Theoretical Investigation of Actinide Ligation in Aqueous and Organic Phase for Nuclear Waste Treatment9Tuning the Alkyl Chain of Nitrilotriacetamide for Selectively Extracting Trivalent Am over Eu Ions18Co-Crystallization of Plutonium(III) and Plutonium(IV) Diglycolamides with Pu(III) and Pu(IV) Hexanitrato Anions: A Route to Redox Variants of [PuIII,IV(DGA)3][PuIII,IV(NO3)6]x11Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III)4Combined Experimental and Theoretical Insights on Selectivity of Rare Earth Elements with Tetra‐2‐ethylhexyl Diglycolamide8Tuning aminopolycarboxylate chelators for efficient complexation of trivalent actinides11New asymmetric tetradentate phenanthroline chelators with pyrazole and amide groups for complexation and solvent extraction of Ln( iii )/Am( iii )17Heterocyclic Ligands with Different N/O Donor Modes for Am(III)/Eu(III) Separation: A Theoretical Perspective16Theoretical design of polyazole based ligands for the separation of Am(III)/Eu(III)13The impact of solvation on the structure and electric field strength in Li + GlyGly complexes4Spectroscopic Study on the Complexation of trivalent Actinide and Lanthanide ions with TEDGA in Solution4Insight into selective separation of Am(III)/Eu(III) with novel ligands using (1,10-phenanthroline-2,9-diyl)bis(indolin-1-ylmethanones) as a new skeleton: A scalar relativistic DFT study8Computational Tools and Techniques in Designing Ligands for the Selective Separation of Actinide and Lanthanide: A Review26Theoretical Study of Am(III) and Eu(III) Separation by a Bipyridyl Phosphate Ligand8Complexation of trivalent Eu and Am ions with phenanthroline-derived ligands tuned by rotating thiazole/oxazole substituents5Theoretical investigation the selective separation of Am(III)/Eu(III) by bis-succinamides ligands0Comprehensive Synthesis and Structural Trends in Tetramethyl Diglycolamide (TMDGA) Nitrate Complexes with Lanthanides and Americium9Theoretical insights on the extraction separation of Am(III)/ Eu(III) based on four different nitrogen-containing symmetrical coordination skeleton ligands4Theoretical studies on the bonding and separation performance of lanthanides and actinides with phenanthroline derived N,O/S-coordinated asymmetric hydrophilic ligands4Complexation Behavior and Selective Separation of Am 3+ /Eu 3+ With Four Novel Ligands Based on Skeleton HDBM: A Scalar Relativistic DFT Study2Theoretical study on the bonding properties and separation performance of ligands with symmetric and asymmetric side rings and ortho-phenanthroline skeletons for Am(III)/Eu(III)2Soft N-donor and CHON ligands for minor actinide separation: From 4f/5f bonding principles to process design0Extraction performance and radiolytic stability of (SO3H)2-BTBP as a masking agent under i-SANEX conditions: A comparative study of tetrasulphonated triazinyl analogues0

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  3. TRLFS study on the complexation of Cm( iii ) and Eu( iii ) with SO 3 -Ph-BTBP

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  7. Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysis

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  8. New insights into the selectivity of four 1,10-phenanthroline-derived ligands toward the separation of trivalent actinides and lanthanides: a DFT based comparison study

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  9. The SACSESS Hydrometallurgy Domain — An Overview

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  10. The separation mechanism of Am( iii ) from Eu( iii ) by diglycolamide and nitrilotriacetamide extraction reagents using DFT calculations

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  11. Towards the origin of effective An(III)/Ln(III) separation by tridentate N-donor ligands: a theoretical study on atomic charges and polarisabilities for Cm(III)/Gd(III) separation

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  12. Structure, Bonding, and Electronic Properties of Four Rare Earth Complexes with a Phenoxyacetic Acid Ligand: X-ray Diffraction and DFT Studies

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  14. Novel amidoamine functionalized multi-walled carbon nanotubes for removal of mercury(II) ions from wastewater: Combined experimental and density functional theoretical approach

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  15. “Straining” to Separate the Rare Earths: How the Lanthanide Contraction Impacts Chelation by Diglycolamide Ligands

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  16. Elucidation of complexation of tetra and hexavalent actinides towards an amide ligand in polar and non-polar diluents: Combined experimental and theoretical approach

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  18. Complexation of tetraalkyl diglycolamides with trivalent f-cations in a room temperature ionic liquid: extraction and spectroscopic investigations

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  19. Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er( iii ) complexes

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  30. A diglycolamide-functionalized TREN-based dendrimer with a ‘crab-like’ grip for the complexation of actinides and lanthanides

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  31. Luminescent europium( iii ) complexes containing an electron rich 1,2,3-triazolyl-pyridyl ligand

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  32. Theoretical studies on the synergistic extraction of Am 3+ and Eu 3+ with CMPO–HDEHP and CMPO–HEH[EHP] systems

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  33. Understanding Am 3+ /Cm 3+ separation with H 4 TPAEN and its hydrophilic derivatives: a quantum chemical study

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  41. Influence of complexing species on the extraction of trivalent actinides from lanthanides with CyMe4–BTBP: a theoretical study

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  42. Theoretical Insights into Preorganized Pyridylpyrazole-Based Ligands toward the Separation of Am(III)/Eu(III)

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  43. Influence of a Pre‐organized N‐Donor Group on the Coordination of Trivalent Actinides and Lanthanides by an Aminopolycarboxylate Complexant

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  44. Binding affinity of pyridines with Am III /Cm III elucidated by density functional theory calculations

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  46. Comparative Study of Complexes of Rare Earths and Actinides with 2,6-Bis(1,2,4-triazin-3-yl)pyridine

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  47. Novel diamide ligands with a central carbonyl group and their comparative evaluation with the diglycolamide ligand: synthesis, extraction, DFT and chromatographic studies

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    Veeraragavan Vijayakumar, Chidambaram Ramesh Kumar, Nagarajan Sivaraman, Ammath Suresh, Avinash Shivlal Kanekar, Arunasis Bhattacharyya, Prasanta K. Mohapatra

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  48. Solvent Extraction for Nuclear Power

    Elsevier eBooks · 2019-08-30

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  49. Remarkable Enhancement in Extraction of Trivalent f-Block Elements Using a Macrocyclic Ligand with Four Diglycolamide Arms: Synthesis, Extraction, and Spectroscopic and Density Functional Theory Studies

    Inorganic Chemistry · 2019-10-14

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  50. Complexation of trivalent lanthanides and actinides with diethylenetriaminepentaacetic acid: Theoretical unraveling of bond covalency

    Journal of Molecular Liquids · 2019-11-19

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