Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

McCann, Billy W.; Silva, Nuwan De; Windus, Theresa L.; Gordon, Mark S.; Moyer, Bruce A.; Bryantsev, Vyacheslav S.; Hay, Benjamin P.

doi:10.1021/acs.inorgchem.5b02995

Title: Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

Journal Article · Wed Feb 17 04:00:00 UTC 2016 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.5b02995 · OSTI ID:1326843

McCann, Billy W. ^[1]; Silva, Nuwan De ^[2]; Windus, Theresa L. ^[2]; Gordon, Mark S. ^[2]; Moyer, Bruce A. ^[1]; Bryantsev, Vyacheslav S. ^[1]; Hay, Benjamin P. ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
Supramolecular Design Inst., Oak Ridge, TN (United States)

Computer-aided molecular design and high-throughput screening of viable host architectures can significantly reduce the efforts in the design of novel ligands for efficient extraction of rare earth elements. This paper presents a computational approach to the deliberate design of bis-phosphine oxide host architectures that are structurally organized for complexation of trivalent lanthanides. Molecule building software, HostDesigner, was interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential R₂(O)P-link-P(O)R₂ ligand geometries. The molecular mechanics ranking of ligand structures is consistent with both the solution-phase free energies of complexation obtained with density functional theory and the performance of known bis-phosphine oxide extractants. For the case where link is -CH₂-, evaluation of the ligand geometry provides the first characterization of a steric origin for the ‘anomalous aryl strengthening’ effect. The design approach has identified a number of novel bis-phosphine oxide ligands that are better organized for lanthanide complexation than previously studied examples.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-07CH11358; AC02-05CH11231

OSTI ID:: 1326843

Report Number(s):: IS-J--9074

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 12 Vol. 55; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (79)

Stabilities of Hydrogen-Bonded Supramolecular Complexes with Various Numbers of Single Bonds: Attempts To Quantify a Dogma in Host-Guest Chemistry Eblinger, Frank; Schneider, Hans-Jörg Angewandte Chemie International Edition, Vol. 37, Issue 6 https://doi.org/10.1002/(SICI)1521-3773(19980403)37:6<826::AID-ANIE826>3.0.CO;2-Z	journal	April 1998
Molecular Mechanics Calculations as a Tool in Coordination Chemistry Hancock, Robert D. Progress in Inorganic Chemistry https://doi.org/10.1002/9780470166383.ch4	book	January 1989
Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition-State Complexes Houk, K. N.; Leach, Andrew G.; Kim, Susanna P. Angewandte Chemie International Edition, Vol. 42, Issue 40 https://doi.org/10.1002/anie.200200565	journal	October 2003
Computer-Aided Design of a Sulfate-Encapsulating Receptor Custelcean, Radu; Bosano, Jerome; Bonnesen, Peter V. Angewandte Chemie International Edition, Vol. 48, Issue 22 https://doi.org/10.1002/anie.200900108	journal	May 2009
Luminescent properties of europium complexes with bis(diphenylphosphino)alkane dioxides: Europium complexes with bis(diphenylphosphino)alkane dioxides Pekarkova, Pavla; Spichal, Zdenek; Taborsky, Petr Luminescence, Vol. 26, Issue 6 https://doi.org/10.1002/bio.1291	journal	April 2011
Metal Complexes in Aqueous Solutions Martell, Arthur E.; Hancock, Robert D. Modern Inorganic Chemistry (MICE) https://doi.org/10.1007/978-1-4899-1486-6	book	January 1996
Energy-adjusted pseudopotentials for the rare earth elements Dolg, M.; Stoll, H.; Savin, A. Theoretica Chimica Acta, Vol. 75, Issue 3 https://doi.org/10.1007/BF00528565	journal	January 1989
A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds Dolg, M.; Stoll, H.; Preuss, H. Theoretica Chimica Acta, Vol. 85, Issue 6 https://doi.org/10.1007/BF01112983	journal	June 1993
A Primer on Hydrometallurgical Rare Earth Separations Kronholm, Ben; Anderson, Corby G.; Taylor, Patrick R. JOM, Vol. 65, Issue 10 https://doi.org/10.1007/s11837-013-0718-9	journal	August 2013
Solvent extraction properties of ditertiaryphosphine dioxides Lobana, T. S.; Sandhu, S. S. Coordination Chemistry Reviews, Vol. 47, Issue 3 https://doi.org/10.1016/0010-8545(82)85035-2	journal	December 1982
Methods for molecular mechanics modeling of coordination compounds Hay, Benjamin P. Coordination Chemistry Reviews, Vol. 126, Issue 1-2 https://doi.org/10.1016/0010-8545(93)85036-4	journal	July 1993
Tri-n-butyl phosphate as an extracting solvent for inorganic nitrates—II Yttrium and the lower lanthanide nitrates Scargill, D.; Alcock, K.; Fletcher, J. M. Journal of Inorganic and Nuclear Chemistry, Vol. 4, Issue 5-6 https://doi.org/10.1016/0022-1902(57)80012-8	journal	January 1957
Nonmonotonic ordering of lanthanides in tributyl phosphate-nitric acid extraction systems Peppard, D. F.; Driscoll, W. J.; Sironen, R. J. Journal of Inorganic and Nuclear Chemistry, Vol. 4, Issue 5-6 https://doi.org/10.1016/0022-1902(57)80015-3	journal	January 1957
Fractional extraction of the lanthanides as their di-alkyl orthophosphates Peppard, D. F.; Mason, G. W.; Maier, J. L. Journal of Inorganic and Nuclear Chemistry, Vol. 4, Issue 5-6 https://doi.org/10.1016/0022-1902(57)80016-5	journal	January 1957
Tri-n-butyl phosphate as an extracting agent for inorganic nitrates—VI Further results for the rare earth nitrates Hesford, E.; Jackson, E. E.; McKay, H. A. C. Journal of Inorganic and Nuclear Chemistry, Vol. 9, Issue 3-4 https://doi.org/10.1016/0022-1902(59)80232-3	journal	March 1959
The extraction of rare earth nitrates with tri-n-butyl phosphate (TBP) Robinson, F. V.; Topp, N. E. Journal of Inorganic and Nuclear Chemistry, Vol. 26, Issue 3 https://doi.org/10.1016/0022-1902(64)90013-2	journal	March 1964
Bis-(disubstitutedphosphinyl)-alkanes—IV Mrochek, J. E.; Banks, C. V. Journal of Inorganic and Nuclear Chemistry, Vol. 27, Issue 3 https://doi.org/10.1016/0022-1902(65)80265-2	journal	March 1965
Complexes of lanthanides with trioctylphosphine oxide and tributylphosphine oxide Manchanda, V. K.; Chander, Keshav; Singh, N. P. Journal of Inorganic and Nuclear Chemistry, Vol. 39, Issue 6 https://doi.org/10.1016/0022-1902(77)80260-1	journal	January 1977
Polydentate neutral organophosphorus compounds as extractants of transplutonium elements Chmutova, M. K.; Kochetkova, N. E.; Myasoedov, B. F. Journal of Inorganic and Nuclear Chemistry, Vol. 42, Issue 6 https://doi.org/10.1016/0022-1902(80)80464-7	journal	January 1980
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Miertuš, S.; Scrocco, E.; Tomasi, J. Chemical Physics, Vol. 55, Issue 1 https://doi.org/10.1016/0301-0104(81)85090-2	journal	February 1981
The role of donor group orientation as a factor in metal ion recognition by ligands Hay, B. Coordination Chemistry Reviews, Vol. 212, Issue 1 https://doi.org/10.1016/S0010-8545(00)00366-0	journal	February 2001
Global rare earth resources and scenarios of future rare earth industry Chen, Zhanheng Journal of Rare Earths, Vol. 29, Issue 1 https://doi.org/10.1016/S1002-0721(10)60401-2	journal	January 2011
Computer-aided design of host molecules for recognition of organic guests Hay, Benjamin P.; Jia, Chuandong; Nadas, Janos Computational and Theoretical Chemistry, Vol. 1028 https://doi.org/10.1016/j.comptc.2013.12.003	journal	January 2014
Toward the computer-aided design of metal ion sequestering agents Hay, Benjamin P.; Firman, Timothy K.; Lumetta, Gregg J. Journal of Alloys and Compounds, Vol. 374, Issue 1-2 https://doi.org/10.1016/j.jallcom.2003.11.049	journal	July 2004
A review of the beneficiation of rare earth element bearing minerals Jordens, Adam; Cheng, Ying Ping; Waters, Kristian E. Minerals Engineering, Vol. 41 https://doi.org/10.1016/j.mineng.2012.10.017	journal	February 2013
A critical review on solvent extraction of rare earths from aqueous solutions Xie, Feng; Zhang, Ting An; Dreisinger, David Minerals Engineering, Vol. 56 https://doi.org/10.1016/j.mineng.2013.10.021	journal	February 2014
Binuclear complexes of lanthanides with 1,4-bis(diphenylphosphino)butane dioxide Spichal, Zdenek; Necas, Marek; Pinkas, Jiri Polyhedron, Vol. 25, Issue 3 https://doi.org/10.1016/j.poly.2005.08.007	journal	February 2006
Uncovering the end uses of the rare earth elements Du, Xiaoyue; Graedel, T. E. Science of The Total Environment, Vol. 461-462 https://doi.org/10.1016/j.scitotenv.2013.02.099	journal	September 2013
Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory Vukovic, Sinisa; Hay, Benjamin P.; Bryantsev, Vyacheslav S. Inorganic Chemistry, Vol. 54, Issue 8 https://doi.org/10.1021/acs.inorgchem.5b00264	journal	March 2015
Conformations of Organophosphine Oxides De Silva, Nuwan; Zahariev, Federico; Hay, Benjamin P. The Journal of Physical Chemistry A, Vol. 119, Issue 32 https://doi.org/10.1021/acs.jpca.5b04687	journal	July 2015
Ligand design for selective complexation of metal ions in aqueous solution Hancock, Robert D.; Martell, Arthur E. Chemical Reviews, Vol. 89, Issue 8 https://doi.org/10.1021/cr00098a011	journal	December 1989
Chelate ring size and metal ion selection. The basis of selectivity for metal ions in open-chain ligands and macrocycles Hancock, Robert D. Journal of Chemical Education, Vol. 69, Issue 8 https://doi.org/10.1021/ed069p615	journal	August 1992
Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions Hay, Benjamin P. Inorganic Chemistry, Vol. 30, Issue 14 https://doi.org/10.1021/ic00014a011	journal	July 1991
Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure−Stability Relationship for Iron(III) Complexation by Tris-Catecholamide Siderophores Hay, Benjamin P.; Dixon, David A.; Vargas, Rubicelia Inorganic Chemistry, Vol. 40, Issue 16 https://doi.org/10.1021/ic001380s	journal	July 2001
Ligand design for complexation in aqueous solution. 2. Chelate ring size as a basis for control of size-based selectivity for metal ions Hancock, Robert D.; Wade, Peter W.; Ngwenya, M. Patrick Inorganic Chemistry, Vol. 29, Issue 10 https://doi.org/10.1021/ic00335a039	journal	May 1990
HostDesigner: A Program for the de Novo Structure-Based Design of Molecular Receptors with Binding Sites that Complement Metal Ion Guests Hay, Benjamin P.; Firman, Timothy K. Inorganic Chemistry, Vol. 41, Issue 21 https://doi.org/10.1021/ic0202920	journal	October 2002
Complexes of Lanthanide Nitrates with Bis(diphenylphosphino)methane Dioxide Lees, Anthony M. J.; Platt, Andrew W. G. Inorganic Chemistry, Vol. 42, Issue 15 https://doi.org/10.1021/ic0342954	journal	June 2003
From Parquets to Bricks: A Series of Lanthanide Coordination Polymers with Bis(diphenylphosphino)ethane Dioxide Spichal, Zdenek; Necas, Marek; Pinkas, Jiri Inorganic Chemistry, Vol. 44, Issue 6 https://doi.org/10.1021/ic048826f	journal	March 2005
Bicyclic and Acyclic Diamides: Comparison of Their Aqueous Phase Binding Constants with Nd(III), Am(III), Pu(IV), Np(V), Pu(VI), and U(VI) Sinkov, Serguei I.; Rapko, Brian M.; Lumetta, Gregg J. Inorganic Chemistry, Vol. 43, Issue 26 https://doi.org/10.1021/ic049377m	journal	December 2004
De Novo Structure-Based Design of Bis-amidoxime Uranophiles Vukovic, Sinisa; Hay, Benjamin P. Inorganic Chemistry, Vol. 52, Issue 13 https://doi.org/10.1021/ic401089u	journal	June 2013
De Novo Structure-Based Design of Ion-Pair Triple-Stranded Helicates Jia, Chuandong; Hay, Benjamin P.; Custelcean, Radu Inorganic Chemistry, Vol. 53, Issue 7 https://doi.org/10.1021/ic500334e	journal	March 2014
Structural Criteria for the Rational Design of Selective Ligands. 2. Effect of Alkyl Substitution on Metal Ion Complex Stability with Ligands Bearing Ethylene-Bridged Ether Donors Hay, Benjamin P.; Zhang, Delong; Rustad, Jim R. Inorganic Chemistry, Vol. 35, Issue 9 https://doi.org/10.1021/ic9514760	journal	January 1996
Studies of the Solvent Extraction Behavior of Transition Elements. I. Order and Degree of Fractionation of the Trivalent Rare Earths Peppard, D. F.; Faris, J. P.; Gray, P. R. The Journal of Physical Chemistry, Vol. 57, Issue 3 https://doi.org/10.1021/j150504a008	journal	March 1953
The Amide Oxygen as a Donor Group. Metal Ion Complexing Properties of Tetra-N-acetamide Substituted Cyclen: A Crystallographic, NMR, Molecular Mechanics, and Thermodynamic Study Maumela, Hulisani; Hancock, Robert D.; Carlton, Laurence Journal of the American Chemical Society, Vol. 117, Issue 25 https://doi.org/10.1021/ja00130a008	journal	June 1995
Molecular mechanics. The MM3 force field for hydrocarbons. 1 Allinger, Norman L.; Yuh, Young H.; Lii, Jenn Huei Journal of the American Chemical Society, Vol. 111, Issue 23 https://doi.org/10.1021/ja00205a001	journal	November 1989
Molecular mechanics. The MM3 force field for hydrocarbons. 2. Vibrational frequencies and thermodynamics Lii, Jenn Huei; Allinger, Norman L. Journal of the American Chemical Society, Vol. 111, Issue 23 https://doi.org/10.1021/ja00205a002	journal	November 1989
Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons Lii, Jenn Huei; Allinger, Norman L. Journal of the American Chemical Society, Vol. 111, Issue 23 https://doi.org/10.1021/ja00205a003	journal	November 1989
Deliberate Design of Ligand Architecture Yields Dramatic Enhancement of Metal Ion Affinity Lumetta, Gregg J.; Rapko, Brian M.; Garza, Priscilla A. Journal of the American Chemical Society, Vol. 124, Issue 20 https://doi.org/10.1021/ja025854t	journal	May 2002
Search for Improved Host Architectures: Application of de Novo Structure-Based Design and High-Throughput Screening Methods To Identify Optimal Building Blocks for Multidentate Ethers Hay, Benjamin P.; Oliferenko, Alexander A.; Uddin, Jamal Journal of the American Chemical Society, Vol. 127, Issue 48 https://doi.org/10.1021/ja055169x	journal	December 2005
De Novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests Bryantsev, Vyacheslav S.; Hay, Benjamin P. Journal of the American Chemical Society, Vol. 128, Issue 6 https://doi.org/10.1021/ja056699w	journal	February 2006
Using a Convenient, Quantitative Model for Torsional Entropy To Establish Qualitative Trends for Molecular Processes That Restrict Conformational Freedom Mammen, Mathai; Shakhnovich, Eugene I.; Whitesides, George M. The Journal of Organic Chemistry, Vol. 63, Issue 10 https://doi.org/10.1021/jo970943n	journal	May 1998
Molecular Mechanics (MM3) Calculations on Oxygen-Containing Phosphorus (Coordination IV) Compounds Stewart, E. L.; Nevins, N.; Allinger, N. L. The Journal of Organic Chemistry, Vol. 64, Issue 15 https://doi.org/10.1021/jo9808425	journal	July 1999
Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 111, Issue 2 https://doi.org/10.1021/jp065403l	journal	January 2007
Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation Ribeiro, Raphael F.; Marenich, Aleksandr V.; Cramer, Christopher J. The Journal of Physical Chemistry B, Vol. 115, Issue 49 https://doi.org/10.1021/jp205508z	journal	December 2011
Thermodynamic Study on the Complexation of Am(III) and Eu(III) with Tetradentate Nitrogen Ligands: A Probe of Complex Species and Reactions in Aqueous Solution Lan, Jian-Hui; Shi, Wei-Qun; Yuan, Li-Yong The Journal of Physical Chemistry A, Vol. 116, Issue 1 https://doi.org/10.1021/jp206793f	journal	December 2011
Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard III, William A. The Journal of Physical Chemistry B, Vol. 112, Issue 32 https://doi.org/10.1021/jp802665d	journal	August 2008
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications Mennucci, B.; Cancès, E.; Tomasi, J. The Journal of Physical Chemistry B, Vol. 101, Issue 49 https://doi.org/10.1021/jp971959k	journal	December 1997
GSSI, a General Model for Solute−Solvent Interactions. 1. Description of the Model Deanda, Felix; Smith, Karl M.; Liu, Jie Molecular Pharmaceutics, Vol. 1, Issue 1 https://doi.org/10.1021/mp034009u	journal	October 2003
Extraction of Rare-Earth Elements from Nitric Acid Solutions with Ethylenediphosphine Dioxides Turanov, A. N.; Karandashev, V. K.; Kharitonov, A. V. Radiochemistry, Vol. 44, Issue 1, p. 18-25 https://doi.org/10.1023/A:1014866932427	journal	January 2002
Minerals go critical Eggert, Roderick G. Nature Chemistry, Vol. 3, Issue 9 https://doi.org/10.1038/nchem.1116	journal	August 2011
Structural design principles for self-assembled coordination polygons and polyhedra Young, Neil J.; Hay, Benjamin P. Chem. Commun., Vol. 49, Issue 14 https://doi.org/10.1039/C2CC37776D	journal	January 2013
Influence of linker structure on the anion binding affinity of biscyclopeptides Reyheller, Carsten; Hay, Benjamin P.; Kubik, Stefan New Journal of Chemistry, Vol. 31, Issue 12 https://doi.org/10.1039/b706932d	journal	January 2007
De novo structure-based design of anion receptors Hay, Benjamin P. Chemical Society Reviews, Vol. 39, Issue 10 https://doi.org/10.1039/c0cs00075b	journal	January 2010
Selectivity of bis-triazinyl bipyridine ligands for americium(iii) in Am/Eu separation by solvent extraction. Part 1. Quantum mechanical study on the structures of BTBP complexes and on the energy of the separation Narbutt, Jerzy; Oziminski, Wojciech P. Dalton Transactions, Vol. 41, Issue 47 https://doi.org/10.1039/c2dt31503c	journal	January 2012
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics Cancès, E.; Mennucci, B.; Tomasi, J. The Journal of Chemical Physics, Vol. 107, Issue 8 https://doi.org/10.1063/1.474659	journal	August 1997
Dependence of the extraction ability of organic compounds on their structure Rozen, Adrian M.; Krupnov, Boris V. Russian Chemical Reviews, Vol. 65, Issue 11 https://doi.org/10.1070/RC1996v065n11ABEH000241	journal	November 1996
Extraction of Lanthanides(III) from Aqueous Nitrate Media with Tetra‐( p‐tolyl )[( o ‐Phenylene)Oxymethylene] Diphosphine Dioxide Turanov, A. N.; Karandashev, V. K.; Baulin, V. E. Solvent Extraction and Ion Exchange, Vol. 27, Issue 4 https://doi.org/10.1080/07366290903044683	journal	July 2009
THE EXTRACTION OF AMERICIUM AND STRONTIUM BY P,P ^′ -DI(2-ETHYLHEXYL) BENZENE-1,2-DIPHOSPHONIC ACID* Otu, E. O.; Chiarizia, R.; Rickert, P. G. Solvent Extraction and Ion Exchange, Vol. 20, Issue 6 https://doi.org/10.1081/SEI-120016070	journal	January 2002
A Novel Bicyclic Diamide with High Binding Affinity for Trivalent f‐Block Elements Lumetta, Gregg J.; Rapko, Brian M.; Hay, Benjamin P. Solvent Extraction and Ion Exchange, Vol. 21, Issue 1 https://doi.org/10.1081/SEI-120017546	journal	January 2003
Chemistry of the Metal Chelate Compounds Martell, Arthur E.; Calvin, Melvin Soil Science, Vol. 74, Issue 5 https://doi.org/10.1097/00010694-195211000-00010	journal	January 1952
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
New software for searching the Cambridge Structural Database and visualizing crystal structures Bruno, Ian J.; Cole, Jason C.; Edgington, Paul R. Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102003324	journal	May 2002
The Cambridge Structural Database: a quarter of a million crystal structures and rising Allen, Frank H. Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102003890	journal	May 2002
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Extraction properties of tetrasubstituted methylenediphosphine dioxides in nitric acid media Turanov, A. N.; Karandashev, V. K.; Bondarenko, N. A. Radiochemistry, Vol. 49, Issue 1 https://doi.org/10.1134/S1066362207010092	journal	February 2007
Energy-critical elements for sustainable development Hurd, Alan J.; Kelley, Ronald L.; Eggert, Roderick G. MRS Bulletin, Vol. 37, Issue 4 https://doi.org/10.1557/mrs.2012.54	journal	April 2012
Rare Earth Elements: Minerals, Mines, Magnets (and More) Chakhmouradian, A. R.; Wall, F. Elements, Vol. 8, Issue 5 https://doi.org/10.2113/gselements.8.5.333	journal	October 2012
Dynamics in the Global Market for Rare Earths Hatch, G. P. Elements, Vol. 8, Issue 5 https://doi.org/10.2113/gselements.8.5.341	journal	October 2012

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