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Theoretical Investigation of Actinide Ligation in Aqueous and Organic Phase for Nuclear Waste Treatment

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2]
  1. Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, United States; OSTI
  2. Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, United States

Not provided.

Research Organization:
Univ. of Tennessee, Knoxville, TN (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
DOE Contract Number:
EE0009177
OSTI ID:
2418075
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 26 Vol. 127; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (50)

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model journal March 1998
Probing the difference in covalence by enthalpy measurements: a new heterocyclic N-donor ligand for actinide/lanthanide separation journal January 2015
Solution thermodynamic evaluation of hydroxypyridinonate chelators 3,4,3-LI(1,2-HOPO) and 5-LIO(Me-3,2-HOPO) for UO 2 (VI) and Th(IV) decorporation journal June 2013
Hydroxypyridinonate Complex Stability of Group (IV) Metals and Tetravalent f-Block Elements: The Key to the Next Generation of Chelating Agents for Radiopharmaceuticals journal March 2015
Hydrophilic Clicked 2,6-Bis-triazolyl-pyridines Endowed with High Actinide Selectivity and Radiochemical Stability: Toward a Closed Nuclear Fuel Cycle journal May 2016
Intramolecular sensitization of americium luminescence in solution: shining light on short-lived forbidden 5f transitions journal January 2016
Nitric Acid Extraction into a TODGA Solvent Modified with 1-Octanol journal February 2019
Ultra-selective ligand-driven separation of strategic actinides journal June 2019
Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides journal January 2015
All-Electron Scalar Relativistic Basis Sets for the Actinides journal February 2011
Solution Thermodynamic Stability of Complexes Formed with the Octadentate Hydroxypyridinonate Ligand 3,4,3-LI(1,2-HOPO): A Critical Feature for Efficient Chelation of Lanthanide(IV) and Actinide(IV) Ions journal July 2013
Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)] journal January 2004
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Plutonium coordination and redox chemistry with the CyMe4-BTPhen polydentate N-donor extractant ligand journal January 2018
Quantum Mechanical Continuum Solvation Models journal August 2005
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties journal February 2004
The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation – a theoretical approach journal January 2015
Selecting Quantum-Chemical Methods for Lanthanide-Containing Molecules: A Balance between Accuracy and Efficiency journal July 2020
Use of Soft Heterocyclic N-Donor Ligands To Separate Actinides and Lanthanides journal June 2012
Chelation and stabilization of berkelium in oxidation state +IV journal April 2017
Complexation of Cm( iii ) and Eu( iii ) with CyMe 4 -BTPhen and CyMe 4 -BTBP studied by time resolved laser fluorescence spectroscopy journal January 2014
Recovery of Oxidized Actinides, Np(VI), Pu(VI), and Am(VI), from Cocrystallized Uranyl Nitrate Hexahydrate: A Single Technology Approach to Used Nuclear Fuel Recycling journal February 2020
Trivalent Actinide and Lanthanide Separations by Tetradentate Nitrogen Ligands: A Quantum Chemistry Study journal October 2011
Density-functional approximation for the correlation energy of the inhomogeneous electron gas journal June 1986
Theoretical prediction of Am( iii )/Eu( iii ) selectivity to aid the design of actinide-lanthanide separation agents journal January 2015
Aqueous Speciation of Tetravalent Actinides in the Presence of Chloride and Nitrate Ligands journal September 2022
Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set journal August 2021
Synthesis and Screening of Modified 6,6′-Bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrobenzo[e][1,2,4]triazin-3-yl)-2,2′-bipyridine Ligands for Actinide and Lanthanide Separation in Nuclear Waste Treatment journal August 2016
Group Hexavalent Actinide Separations: A New Approach to Used Nuclear Fuel Recycling journal August 2016
Complexation and Extraction of Trivalent Actinides and Lanthanides by Triazinylpyridine N -Donor Ligands journal October 2012
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules journal October 1996
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Theoretical Study of Effects of Solvents, Ligands, and Anions on Separation of Trivalent Lanthanides and Actinides journal June 2021
Closing the Nuclear Fuel Cycle with a Simplified Minor Actinide Lanthanide Separation Process (ALSEP) and Additive Manufacturing journal September 2019
Actinide Separation Inspired by Self-Assembled Metal–Polyphenolic Nanocages journal September 2020
Multicoordinate ligands for actinide/lanthanide separations journal January 2007
Excellent Selectivity for Actinides with a Tetradentate 2,9-Diamide-1,10-Phenanthroline Ligand in Highly Acidic Solution: A Hard–Soft Donor Combined Strategy journal January 2014
Systematic optimization of long-range corrected hybrid density functionals journal February 2008
Highly Luminescent and Stable Hydroxypyridinonate Complexes: A Step Towards New Curium Decontamination Strategies journal July 2014
2,6-Bis(5-(2,2-dimethylpropyl)-1 H -pyrazol-3-yl)pyridine as a Ligand for Efficient Actinide(III)/Lanthanide(III) Separation journal April 2012
Theoretical Insight into Coordination Chemistry of Am(VI) and Am(V) with Phenanthroline Ligand: Implications for High Oxidation State Based Minor Actinide Separation journal April 2020
Left-right correlation energy journal March 2001
Structural Characteristics, Population Analysis, and Binding Energies of [An(NO 3 )] 2+ (with An = Ac to Lr) journal October 2018
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Extraction of Lanthanide and Actinide Ions from Aqueous Mixtures Using a Carboxylic Acid-Functionalized Porous Aromatic Framework journal April 2016
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms journal May 2008
Bond Covalency and Oxidation State of Actinide Ions Complexed with Therapeutic Chelating Agent 3,4,3-LI(1,2-HOPO) journal April 2018
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
The ORCA quantum chemistry program package journal June 2020