Solution Structures of Europium Terpyridyl Complexes with Nitrate and Triflate Counterions in Acetonitrile

Summers, Thomas J.; Sobrinho, Josiane A.; de Bettencourt-Dias, Ana; Kelly, Shelly D.; Fulton, John L.; Cantu, David C.

doi:10.1021/acs.inorgchem.3c00199

Solution Structures of Europium Terpyridyl Complexes with Nitrate and Triflate Counterions in Acetonitrile

Journal Article · Mon Mar 20 00:00:00 EDT 2023 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.3c00199· OSTI ID:1975776

^[1]; Sobrinho, Josiane A. ^[1]; ^[1]; ^[2]; ^[3]; ^[1]

University of Nevada, Reno, NV (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Lanthanide–ligand complexes are key components of technological applications, and their properties depend on their structures in the solution phase, which are challenging to resolve experimentally or computationally. The coordination structure of the Eu³⁺ ion in different coordination environments in acetonitrile is examined using ab initio molecular dynamics (AIMD) simulations and extended X-ray absorption fine structure (EXAFS) spectroscopy. AIMD simulations are conducted for the solvated Eu³⁺ ion in acetonitrile, both with or without a terpyridyl ligand, and in the presence of either triflate or nitrate counterions. EXAFS spectra are calculated directly from AIMD simulations and then compared to experimentally measured EXAFS spectra. In acetonitrile solution, both nitrate and triflate anions are shown to coordinate directly to the Eu³⁺ ion forming either ten- or eight-coordinate solvent complexes where the counterions are binding as bidentate or monodentate structures, respectively. Coordination of a terpyridyl ligand to the Eu³⁺ ion limits the available binding sites for the solvent and anions. In certain cases, the terpyridyl ligand excludes any solvent binding and limits the number of coordinated anions. The solution structure of the Eu-terpyridyl complex with nitrate counterions is shown to have a similar arrangement of Eu³⁺ coordinating molecules as the crystal structure. Finally, this study illustrates how a combination of AIMD and EXAFS can be used to determine how ligands, solvent, and counterions coordinate with the lanthanide ions in solution.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: NUSDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; AC05-76RL01830; SC0022178

OSTI ID:: 1975776

Alternate ID(s):: OSTI ID: 2404508

Report Number(s):: PNNL-SA--180014

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 13 Vol. 62; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (126)

“Asymmetric” Catalysis by Lanthanide Complexes Mikami, Koichi; Terada, Masahiro; Matsuzawa, Hiroshi Angewandte Chemie International Edition, Vol. 41, Issue 19 https://doi.org/10.1002/1521-3773(20021004)41:19<3554::aid-anie3554>3.0.co;2-p	journal	October 2002
Computational Methods in Lanthanide and Actinide Chemistry Dolg, Michael https://doi.org/10.1002/9781118688304	book	February 2015
Quantitative EXAFS Analysis Ravel, Bruce X‐Ray Absorption and X‐Ray Emission Spectroscopy: Theory and Applications https://doi.org/10.1002/9781118844243.ch11	book	January 2016
Hydration counteracts the separation of lanthanides by solvent extraction Li, Zheng; Binnemans, Koen AIChE Journal, Vol. 66, Issue 9 https://doi.org/10.1002/aic.16545	journal	July 2020
Cationic Rare-Earth-Metal Half-Sandwich Complexes for the Livingtrans-1,4-Isoprene Polymerization Zimmermann, Melanie; Törnroos, Karl W.; Anwander, Reiner Angewandte Chemie International Edition, Vol. 47, Issue 4 https://doi.org/10.1002/anie.200703514	journal	January 2008
Spectroscopic and Computational Characterization of Diethylenetriaminepentaacetic Acid/Transplutonium Chelates: Evidencing Heterogeneity in the Heavy Actinide(III) Series Deblonde, Gauthier J. -P.; Kelley, Morgan P.; Su, Jing Angewandte Chemie International Edition, Vol. 57, Issue 17 https://doi.org/10.1002/anie.201709183	journal	March 2018
Complexing Mechanism of the Lanthanide Cations Eu3+, Gd3+, and Tb3+ with 1,4,7,10-Tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane (dota)—Characterization of Three Successive Complexing Phases: Study of the Thermodynamic and Structural Properties of the Complexes by Potentiometry, Luminescence Spectroscopy, and EXAFS Moreau, Juliette; Guillon, Emmanuel; Pierrard, Jean-Claude Chemistry - A European Journal, Vol. 10, Issue 20 https://doi.org/10.1002/chem.200400006	journal	October 2004
Hydration of Lanthanoid(III) Ions in Aqueous Solution and Crystalline Hydrates Studied by EXAFS Spectroscopy and Crystallography: The Myth of the “Gadolinium Break” Persson, Ingmar; D'Angelo, Paola; De Panfilis, Simone Chemistry - A European Journal, Vol. 14, Issue 10 https://doi.org/10.1002/chem.200701281	journal	March 2008
Rare‐Earth‐Metal Pentadienyl Half‐Sandwich and Sandwich Tetramethylaluminates–Synthesis, Structure, Reactivity, and Performance in Isoprene Polymerization Barisic, Damir; Buschmann, Dennis A.; Schneider, David Chemistry – A European Journal, Vol. 25, Issue 18 https://doi.org/10.1002/chem.201900108	journal	March 2019
Solid State Structures, Solution Behavior, and Luminescence of Simple Tetrakis(2‐pyridylmethyl)ethylenediamine Lanthanide Complexes Ayers, Kaitlynn M.; Schley, Nathan D.; Ung, Gael European Journal of Inorganic Chemistry, Vol. 2019, Issue 33 https://doi.org/10.1002/ejic.201900609	journal	August 2019
Structural Trends in a 3 d ‐4 f System: Ln (NO ₃ ) ₃ −Cu(2,2‐bipyridine) ₂ (NO ₃ ) ₂ ( Ln =La−Nd, Sm−Yb) Thatipamula, Krishna Chary; Bhargavi, Govindugari; Rajasekharan, Melath V. ChemistrySelect, Vol. 4, Issue 12 https://doi.org/10.1002/slct.201804072	journal	March 2019
Lanthanide Luminescence in Solids Tanner, Peter A. Lanthanide Luminescence https://doi.org/10.1007/4243_2010_6	book	January 2010
XAFS Techniques for Catalysts, Nanomaterials, and Surfaces Iwasawa, Yasuhiro; Asakura, Kiyotaka; Tada, Mizuki https://doi.org/10.1007/978-3-319-43866-5	book	January 2017
Structural study of lanthanides(III) in aqueous nitrate and chloride solutions by EXAFS Yaita, T.; Narita, H.; Suzuki, Sh. Journal of Radioanalytical and Nuclear Chemistry, Vol. 239, Issue 2 https://doi.org/10.1007/BF02349514	journal	February 1999
Mechanism for Solvent Extraction of Lanthanides from Chloride Media by Basic Extractants Vander Hoogerstraete, Tom; Souza, Ernesto Rezende; Onghena, Bieke Journal of Solution Chemistry, Vol. 47, Issue 8 https://doi.org/10.1007/s10953-018-0782-4	journal	July 2018
Spectroscopic investigation of europium(III) nitrato complexes in anhydrous and aqueous acetonitrile Bünzli, Jean-Claude G.; Yersin, Jean-Robert Inorganica Chimica Acta, Vol. 94, Issue 6 https://doi.org/10.1016/S0020-1693(00)84886-0	journal	June 1984
Evaluation of solution structures of highly luminescent europium(III) chelates by using laser induced excitation of the transition Latva, Martti; Takalo, Harri; Mukkala, Veli-Matti Inorganica Chimica Acta, Vol. 267, Issue 1 https://doi.org/10.1016/S0020-1693(97)05553-9	journal	January 1998
Structural study of holmium (III) and uranium (VI) organic ligand complexes by extended X-ray absorbtion fine-structure spectroscopy Yaita, Tsuyoshi; Narita, Hirokazu; Suzuki, Shinichi Journal of Alloys and Compounds, Vol. 271-273 https://doi.org/10.1016/S0925-8388(98)00051-6	journal	June 1998
Recent advances in the design of magnetic molecules for use as cryogenic magnetic coolants Liu, Jun-Liang; Chen, Yan-Cong; Guo, Fu-Sheng Coordination Chemistry Reviews, Vol. 281 https://doi.org/10.1016/j.ccr.2014.08.013	journal	December 2014
Molecular magnetism of lanthanide: Advances and perspectives Zhu, Zhenhua; Guo, Mei; Li, Xiao-Lei Coordination Chemistry Reviews, Vol. 378 https://doi.org/10.1016/j.ccr.2017.10.030	journal	January 2019
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
Ab initio theory and calculations of X-ray spectra Rehr, John J.; Kas, Joshua J.; Prange, Micah P. Comptes Rendus Physique, Vol. 10, Issue 6 https://doi.org/10.1016/j.crhy.2008.08.004	journal	July 2009
Lanthanide(III) nitrate complexes with a tetramethyl 4-(methyl)benzoate pendant-armed hexaazamacrocyclic ligand Martínez-Sánchez, J. Ma; Bastida, R.; Macías, A. Inorganica Chimica Acta, Vol. 378, Issue 1 https://doi.org/10.1016/j.ica.2011.08.036	journal	November 2011
2-Chloro-5-nitrobenzoato complexes of Eu(III) and Tb(III) – A 1D coordination polymer and enhanced solution luminescence Viswanathan, Subha; de Bettencourt-Dias, Ana Inorganic Chemistry Communications, Vol. 9, Issue 5 https://doi.org/10.1016/j.inoche.2006.01.022	journal	May 2006
Intermolecular orientations in liquid acetonitrile: New insights based on diffraction measurements and all-atom simulations Pothoczki, Szilvia; Pusztai, László Journal of Molecular Liquids, Vol. 225 https://doi.org/10.1016/j.molliq.2016.11.056	journal	January 2017
Structures, luminescent properties and magnetic refrigeration of two series of Ln2III compounds Xia, Qi-Ying; Feng, Meng-Yao; Ma, Deng-Xue Polyhedron, Vol. 166 https://doi.org/10.1016/j.poly.2019.03.040	journal	July 2019
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
Absorption of Water into Organic Solvents Used for Electrochemistry under Conventional Operating Conditions Hui, Yanlan; Webster, Richard D. Analytical Chemistry, Vol. 83, Issue 3 https://doi.org/10.1021/ac102734a	journal	February 2011
Coordination Chemistry-Driven Approaches to Rare Earth Element Separations Higgins, Robert F.; Ruoff, Kevin P.; Kumar, Amit Accounts of Chemical Research, Vol. 55, Issue 18 https://doi.org/10.1021/acs.accounts.2c00312	journal	August 2022
Lanthanide Photocatalysis Qiao, Yusen; Schelter, Eric J. Accounts of Chemical Research, Vol. 51, Issue 11 https://doi.org/10.1021/acs.accounts.8b00336	journal	October 2018
Circularly Polarized Luminescence from Enantiopure C₂-Symmetrical Tetrakis(2-pyridylmethyl)-1,2-diaminocyclohexane Lanthanide Complexes Ayers, Kaitlynn M.; Schley, Nathan D.; Ung, Gaël Inorganic Chemistry, Vol. 59, Issue 11 https://doi.org/10.1021/acs.inorgchem.0c00628	journal	May 2020
Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy Shiery, Richard C.; Fulton, John L.; Balasubramanian, Mahalingam Inorganic Chemistry, Vol. 60, Issue 5 https://doi.org/10.1021/acs.inorgchem.0c03438	journal	February 2021
Study on Phenanthroline Carboxamide for Lanthanide Separation: Influence of Amide Substituents Simonnet, Marie; Kobayashi, Tohru; Shimojo, Kojiro Inorganic Chemistry, Vol. 60, Issue 17 https://doi.org/10.1021/acs.inorgchem.1c01729	journal	August 2021
Ionic Contraction across the Lanthanide Series Decreases the Temperature-Induced Disorder of the Water Coordination Sphere Driscoll, Darren M.; Shiery, Richard C.; Balasubramanian, Mahalingam Inorganic Chemistry, Vol. 61, Issue 1 https://doi.org/10.1021/acs.inorgchem.1c02837	journal	December 2021
Water Defect Stabilizes the Bi³⁺ Lone-Pair Electronic State Leading to an Unusual Aqueous Hydration Structure Driscoll, Darren M.; Shiery, Richard C.; D’Annunzio, Nicolas Inorganic Chemistry, Vol. 61, Issue 38 https://doi.org/10.1021/acs.inorgchem.2c01693	journal	September 2022
Direct Observation of Contact Ion-Pair Formation in La³⁺ Methanol Solution D’Angelo, Paola; Migliorati, Valentina; Gibiino, Alice Inorganic Chemistry, Vol. 61, Issue 43 https://doi.org/10.1021/acs.inorgchem.2c02932	journal	October 2022
Structural and Thermodynamic Properties of the Cm ^III Ion Solvated by Water and Methanol Kelley, Morgan P.; Yang, Ping; Clark, Sue B. Inorganic Chemistry, Vol. 55, Issue 10 https://doi.org/10.1021/acs.inorgchem.6b00477	journal	April 2016
“Straining” to Separate the Rare Earths: How the Lanthanide Contraction Impacts Chelation by Diglycolamide Ligands Ellis, Ross J.; Brigham, Derek M.; Delmau, Laetitia Inorganic Chemistry, Vol. 56, Issue 3 https://doi.org/10.1021/acs.inorgchem.6b02156	journal	November 2016
First Report on the Complexation of Actinides and Lanthanides Using 2,2′,2′′-(((1,4,7-Triazonane-1,4,7-triyl)tris(2-oxoethane-2,1-diyl)) tris(oxy)) tris(N,N-dioctylacetamide): Synthesis, Extraction, Luminescence, EXAFS, and DFT Studies Bhattacharyya, Arunasis; Leoncini, Andrea; Egberink, Richard J. M. Inorganic Chemistry, Vol. 57, Issue 20 https://doi.org/10.1021/acs.inorgchem.8b02255	journal	September 2018
Thermodynamic and Structural Studies on the Ln(III)/An(III) Malate Complexation Taube, Franziska; Drobot, Björn; Rossberg, André Inorganic Chemistry, Vol. 58, Issue 1 https://doi.org/10.1021/acs.inorgchem.8b02474	journal	December 2018
Secondary-Sphere Chlorolanthanide(III) Complexes with a 1,3,5-Triazine-Based Ligand Supported by Anion−π, π–π, and Hydrogen-Bonding Interactions de Bettencourt-Dias, Ana; Beeler, Rose M.; Zimmerman, Joshua R. Inorganic Chemistry, Vol. 59, Issue 1 https://doi.org/10.1021/acs.inorgchem.9b01804	journal	September 2019
Carboxylate- and Phosphonate-Modified Polyethylenimine: Toward the Design of Actinide Decorporation Agents Lahrouch, Florian; Siberchicot, Bruno; Fèvre, Jeanne Inorganic Chemistry, Vol. 59, Issue 1 https://doi.org/10.1021/acs.inorgchem.9b02014	journal	October 2019
Evolution of Acid-Dependent Am ³⁺ and Eu ³⁺ Organic Coordination Environment: Effects on the Extraction Efficiency Hall, Gabriel B.; Holfeltz, Vanessa E.; Campbell, Emily L. Inorganic Chemistry, Vol. 59, Issue 7 https://doi.org/10.1021/acs.inorgchem.9b03612	journal	March 2020
Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations Doherty, Brian; Zhong, Xiang; Gathiaka, Symon Journal of Chemical Theory and Computation, Vol. 13, Issue 12 https://doi.org/10.1021/acs.jctc.7b00520	journal	November 2017
Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments Lu, Jun-Bo; Cantu, David C.; Nguyen, Manh-Thuong Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00553	journal	October 2019
Strengthening of the Coordination Shell by Counter Ions in Aqueous Th ⁴⁺ Solutions Atta-Fynn, Raymond; Bylaska, Eric J.; de Jong, Wibe A. The Journal of Physical Chemistry A, Vol. 120, Issue 51 https://doi.org/10.1021/acs.jpca.6b09878	journal	December 2016
Aqueous Solvation of SmI₂: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach Ramı́rez-Solı́s, A.; Amaro-Estrada, J. I.; Hernández-Cobos, J. The Journal of Physical Chemistry A, Vol. 121, Issue 11 https://doi.org/10.1021/acs.jpca.7b00910	journal	March 2017
Influence of Counterions on the Hydration Structure of Lanthanide Ions in Dilute Aqueous Solutions Migliorati, Valentina; Serva, Alessandra; Sessa, Francesco The Journal of Physical Chemistry B, Vol. 122, Issue 10 https://doi.org/10.1021/acs.jpcb.7b12571	journal	February 2018
The Role of Specific Ion Effects in Ion Transport: The Case of Nitrate and Thiocyanate Lovering, Kaitlin; Nayak, Srikanth; Bu, Wei The Journal of Physical Chemistry C, Vol. 124, Issue 1 https://doi.org/10.1021/acs.jpcc.9b09288	journal	December 2019
Antagonistic Role of Aqueous Complexation in the Solvent Extraction and Separation of Rare Earth Ions Sun, Pan; Binter, Erik A.; Liang, Zhu ACS Central Science, Vol. 7, Issue 11 https://doi.org/10.1021/acscentsci.1c00960	journal	October 2021
A Natural Lanthanide-Binding Protein Facilitates Separation and Recovery of Rare Earth Elements Daumann, Lena J. ACS Central Science, Vol. 7, Issue 11 https://doi.org/10.1021/acscentsci.1c01247	journal	October 2021
Outer-Sphere Water Clusters Tune the Lanthanide Selectivity of Diglycolamides Baldwin, Anna G.; Ivanov, Alexander S.; Williams, Neil J. ACS Central Science, Vol. 4, Issue 6 https://doi.org/10.1021/acscentsci.8b00223	journal	June 2018
Characterization of the ALSEP Process at Equilibrium: Speciation and Stoichiometry of the Extracted Complex Picayo, Gabriela A.; Etz, Brian D.; Vyas, Shubham ACS Omega, Vol. 5, Issue 14 https://doi.org/10.1021/acsomega.0c00209	journal	March 2020
Lanthanide(III)-Based Single-Ion Magnets Dey, Atanu; Kalita, Pankaj; Chandrasekhar, Vadapalli ACS Omega, Vol. 3, Issue 8 https://doi.org/10.1021/acsomega.8b01204	journal	August 2018
Lanthanide Single-Molecule Magnets Woodruff, Daniel N.; Winpenny, Richard E. P.; Layfield, Richard A. Chemical Reviews, Vol. 113, Issue 7 https://doi.org/10.1021/cr400018q	journal	March 2013
Lanthanide Probes for Bioresponsive Imaging Heffern, Marie C.; Matosziuk, Lauren M.; Meade, Thomas J. Chemical Reviews, Vol. 114, Issue 8 https://doi.org/10.1021/cr400477t	journal	December 2013
Chalcogen-Rich Lanthanide Clusters with Fluorinated Thiolate Ligands Fitzgerald, Mark; Emge, Thomas J.; Brennan, John G. Inorganic Chemistry, Vol. 41, Issue 13 https://doi.org/10.1021/ic020138d	journal	June 2002
X-ray Diffraction and ¹H NMR in Solution: Structural Determination of Lanthanide Complexes of a Py₂N₆Ac₄ Ligand Valencia, L.; Martinez, J.; Macías, A. Inorganic Chemistry, Vol. 41, Issue 20 https://doi.org/10.1021/ic0257017	journal	September 2002
Investigation of the Extraction Complexes of Light Lanthanides(III) with Bis(2,4,4-trimethylpentyl)dithiophosphinic Acid by EXAFS, IR, and MS in Comparison with the Americium(III) Complex Guoxin, Tian; Yongjun, Zhu; Jingming, Xu Inorganic Chemistry, Vol. 42, Issue 3 https://doi.org/10.1021/ic025783z	journal	February 2003
Characterization and Comparison of Cm(III) and Eu(III) Complexed with 2,6-Di(5,6-dipropyl-1,2,4-triazin-3-yl)pyridine Using EXAFS, TRFLS, and Quantum-Chemical Methods Denecke, Melissa A.; Rossberg, André; Panak, Petra J. Inorganic Chemistry, Vol. 44, Issue 23 https://doi.org/10.1021/ic0511726	journal	November 2005
Eu(III) and Tb(III) Luminescence Sensitized by Thiophenyl-Derivatized Nitrobenzoato Antennas Viswanathan, Subha; de Bettencourt-Dias, Ana Inorganic Chemistry, Vol. 45, Issue 25 https://doi.org/10.1021/ic061272r	journal	November 2006
Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution D’Angelo, Paola; Zitolo, Andrea; Migliorati, Valentina Inorganic Chemistry, Vol. 50, Issue 10 https://doi.org/10.1021/ic200260r	journal	May 2011
Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations Atta-Fynn, Raymond; Johnson, Donald F.; Bylaska, Eric J. Inorganic Chemistry, Vol. 51, Issue 5 https://doi.org/10.1021/ic202338z	journal	February 2012
Lanthanide-Functionalized Nanoparticles as MRI and Luminescent Probes for Sensing and/or Imaging Applications Comby, Steve; Surender, Esther M.; Kotova, Oxana Inorganic Chemistry, Vol. 53, Issue 4 https://doi.org/10.1021/ic4023568	journal	December 2013
Complexation of Lanthanides with Nitrate at Variable Temperatures: Thermodynamics and Coordination Modes Rao, Linfeng; Tian, Guoxin Inorganic Chemistry, Vol. 48, Issue 3 https://doi.org/10.1021/ic801604f	journal	February 2009
Structures of Dysprosium(III) Triflates in Water, Methanol, and 2-Propanol As Studied by ¹⁷O and ¹⁹F NMR Spectroscopy van Loon, Arjen M.; van Bekkum, Herman; Peters, Joop A. Inorganic Chemistry, Vol. 38, Issue 13 https://doi.org/10.1021/ic981345+	journal	May 1999
Coordination Chemistry of Trivalent Lanthanide and Actinide Ions in Dilute and Concentrated Chloride Solutions Allen, P. G.; Bucher, J. J.; Shuh, D. K. Inorganic Chemistry, Vol. 39, Issue 3 https://doi.org/10.1021/ic9905953	journal	February 2000
Structural and Photophysical Properties of Mononuclear and Dinuclear Lanthanide(III) Complexes of Multidentate Podand Ligands Based on Poly(pyrazolyl)borates Armaroli, Nicola; Accorsi, Gianluca; Barigelletti, Francesco Inorganic Chemistry, Vol. 38, Issue 25 https://doi.org/10.1021/ic990708i	journal	November 1999
The structure and NMR and electronic spectra of europium(III) crown ether complexes in solution Simon, John D.; Moomaw, William R.; Ceckler, Toni M. The Journal of Physical Chemistry, Vol. 89, Issue 26 https://doi.org/10.1021/j100272a017	journal	December 1985
Comparison of Covalency in the Complexes of Trivalent Actinide and Lanthanide Cations Jensen, Mark P.; Bond, Andrew H. Journal of the American Chemical Society, Vol. 124, Issue 33 https://doi.org/10.1021/ja0178620	journal	August 2002
Luminescent Lanthanide Complexes of a Bis-bipyridine-phosphine-oxide Ligand as Tools for Anion Detection Charbonnière, Loïc J.; Ziessel, Raymond; Montalti, Marco Journal of the American Chemical Society, Vol. 124, Issue 26 https://doi.org/10.1021/ja0200847	journal	June 2002
Highly cis -1,4 Selective Polymerization of Dienes with Homogeneous Ziegler−Natta Catalysts Based on NCN-Pincer Rare Earth Metal Dichloride Precursors Gao, Wei; Cui, Dongmei Journal of the American Chemical Society, Vol. 130, Issue 14 https://doi.org/10.1021/ja711146t	journal	April 2008
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Renaissance of Homogeneous Cerium Catalysts with Unique     Ce(IV/III) Couple: Redox-Mediated Organic Transformations Involving Homolysis of Ce(IV)–Ligand Covalent Bonds Tsurugi, Hayato; Mashima, Kazushi Journal of the American Chemical Society, Vol. 143, Issue 21 https://doi.org/10.1021/jacs.1c02889	journal	April 2021
Luminescent Ce(III) Complexes as Stoichiometric and Catalytic Photoreductants for Halogen Atom Abstraction Reactions Yin, Haolin; Carroll, Patrick J.; Anna, Jessica M. Journal of the American Chemical Society, Vol. 137, Issue 29 https://doi.org/10.1021/jacs.5b05411	journal	July 2015
C–H Polyaddition of Dimethoxyarenes to Unconjugated Dienes by Rare Earth Catalysts Shi, Xiaochao; Nishiura, Masayoshi; Hou, Zhaomin Journal of the American Chemical Society, Vol. 138, Issue 19 https://doi.org/10.1021/jacs.6b03859	journal	May 2016
Trefoil-Shaped Outer-Sphere Ion Clusters Mediate Lanthanide(III) Ion Transport with Diglycolamide Ligands Brigham, Derek M.; Ivanov, Alexander S.; Moyer, Bruce A. Journal of the American Chemical Society, Vol. 139, Issue 48 https://doi.org/10.1021/jacs.7b07318	journal	November 2017
Anion-π and H-Bonding Interactions Supporting Encapsulation of [Ln(NO ₃ ) _6/5 ] ^3–/2– (Ln = Nd, Er) with a Triazine-Based Ligand de Bettencourt-Dias, Ana; Beeler, Rose M.; Zimmerman, Joshua R. Journal of the American Chemical Society, Vol. 141, Issue 38 https://doi.org/10.1021/jacs.9b05566	journal	September 2019
M ³⁺ Lanthanide Cation Solvation by Acetonitrile: The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations Baaden, M.; Berny, F.; Madic, C. The Journal of Physical Chemistry A, Vol. 104, Issue 32 https://doi.org/10.1021/jp001352v	journal	August 2000
Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies Atta-Fynn, Raymond; Bylaska, Eric J.; Schenter, Gregory K. The Journal of Physical Chemistry A, Vol. 115, Issue 18 https://doi.org/10.1021/jp201043f	journal	May 2011
Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations Odoh, Samuel O.; Bylaska, Eric J.; de Jong, Wibe A. The Journal of Physical Chemistry A, Vol. 117, Issue 47 https://doi.org/10.1021/jp4096248	journal	November 2013
Direct Modeling of EXAFS Spectra from Molecular Dynamics Simulations Palmer, Bruce J.; Pfund, David M.; Fulton, John L. The Journal of Physical Chemistry, Vol. 100, Issue 32 https://doi.org/10.1021/jp960160q	journal	January 1996
Spectroscopic and computational investigation of actinium coordination chemistry Ferrier, Maryline G.; Batista, Enrique R.; Berg, John M. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12312	journal	August 2016
A supramolecular lanthanide separation approach based on multivalent cooperative enhancement of metal ion selectivity Li, Xiao-Zhen; Zhou, Li-Peng; Yan, Liang-Liang Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-02940-7	journal	February 2018
Selective separation of light rare-earth elements by supramolecular encapsulation and precipitation O’Connell-Danes, Joseph G.; Ngwenya, Bryne T.; Morrison, Carole A. Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-32178-3	journal	August 2022
Interaction of trivalent lanthanide cations with nitrate anions: a quantum chemical investigation of monodentate/bidentate binding modes Dobler, Marc; Guilbaud, Philippe; Dedieu, Alain New Journal of Chemistry, Vol. 25, Issue 11 https://doi.org/10.1039/B104333C	journal	October 2001
Complexation of Th(iv) and various lanthanides(iii) by glycolic acid; potentiometric,¹³C-NMR and EXAFS studies Toraishi, Takashi; Farkas, Ildikó; Szabó, Zoltán J. Chem. Soc., Dalton Trans., Issue 20 https://doi.org/10.1039/B204717A	journal	January 2002
Solid-state and solution properties of the lanthanide complexes of a new nonadentate tripodal ligand derived from 1,4,7-triazacyclononane Gateau, Christelle; Mazzanti, Marinella; Pécaut, Jacques Dalton Trans., Issue 12 https://doi.org/10.1039/B303079B	journal	January 2003
Tuning facial–meridional isomerisation in monometallic nine-co-ordinate lanthanide complexes with unsymmetrical tridentate ligands Le Borgne, Thierry; Altmann, Peter; André, Nicolas Dalton Trans., Issue 5 https://doi.org/10.1039/B316035A	journal	January 2004
Luminescent Ln3+ nitrobenzoato complexes: first examples of sensitization of green and red emissionElectronic supplementary information (ESI) available: absorption and excitation spectra of 1 and 2 in ethanol. See http://www.rsc.org/suppdata/cc/b4/b402038c/ Bettencourt Dias, Ana de; Viswanathan, Subha Chemical Communications, Issue 8 https://doi.org/10.1039/B402038C	journal	January 2004
Identical extraction behavior and coordination of trivalent or hexavalent f-element cations using ionic liquid and molecular solvents Cocalia, Violina A.; Jensen, Mark P.; Holbrey, John D. Dalton Transactions, Issue 11 https://doi.org/10.1039/B502016F	journal	January 2005
Nitro-functionalization and luminescence quantum yield of Eu(iii) and Tb(iii) benzoic acid complexes Bettencourt-Dias, Ana de; Viswanathan, Subha Dalton Transactions, Issue 34 https://doi.org/10.1039/B606970C	journal	January 2006
The structure of the lanthanide aquo ions in solution as studied by 17O NMR spectroscopy and DFT calculations Djanashvili, Kristina; Platas-Iglesias, Carlos; Peters, Joop A. Dalton Trans., Issue 5 https://doi.org/10.1039/B714801A	journal	January 2008
Unusual nitro-coordination of europium(iii) and terbium(iii) with pyridinyl ligands de Bettencourt-Dias, Ana; Bauer, Sebastian; Viswanathan, Subha Dalton Transactions, Vol. 41, Issue 36 https://doi.org/10.1039/C2DT31308A	journal	January 2012
Outer-sphere anion recognition by a cyclen-based octadentate europium(iii) complex: pH dependent recognition of ortho-phthalic acid Sannasy, Desigan; Marques, Helder M.; Fernandes, Manuel A. Chem. Commun., Vol. 50, Issue 13 https://doi.org/10.1039/C3CC48628A	journal	January 2014
Molecule-based magnetic coolers Zheng, Yan-Zhen; Zhou, Guo-Jun; Zheng, Zhiping Chem. Soc. Rev., Vol. 43, Issue 5 https://doi.org/10.1039/C3CS60337G	journal	January 2014
Characterization of the extracted complexes of trivalent lanthanides with purified cyanex 301 in comparison with trivalent actinide complexes He, Xihong; Tian, Guoxin; Chen, Jing Dalton Trans., Vol. 43, Issue 46 https://doi.org/10.1039/C4DT02553A	journal	January 2014
Hydration and ion pair formation in common aqueous La( iii ) salt solutions – a Raman scattering and DFT study Rudolph, Wolfram W.; Irmer, Gert Dalton Transactions, Vol. 44, Issue 1 https://doi.org/10.1039/C4DT03003F	journal	January 2015
The effect of 4-halogenobenzoate ligands on luminescent and structural properties of lanthanide complexes: experimental and theoretical approaches Monteiro, Jorge H. S. K.; de Bettencourt-Dias, Ana; Mazali, Italo O. New Journal of Chemistry, Vol. 39, Issue 3 https://doi.org/10.1039/C4NJ01701C	journal	January 2015
On the use of speciation techniques and ab initio modelling to understand tetravalent actinide behavior in a biological medium: An^IVDTPA case Aupiais, J.; Bonin, L.; Den Auwer, C. Dalton Transactions, Vol. 45, Issue 9 https://doi.org/10.1039/C5DT04104J	journal	January 2016
Tetranuclear lanthanide complexes showing magnetic refrigeration and single molecule magnet behavior Yu, Hong; Yang, Jia-Xing; Han, Ju-Qing New Journal of Chemistry, Vol. 43, Issue 21 https://doi.org/10.1039/C8NJ05109G	journal	January 2019
Speciation of lanthanide ions in the organic phase after extraction from nitrate media by basic extractants Onghena, Bieke; Papagni, Eleonora; Souza, Ernesto Rezende RSC Advances, Vol. 8, Issue 56 https://doi.org/10.1039/C8RA06712K	journal	January 2018
Solvation structure of lanthanide( iii ) bistriflimide salts in acetonitrile solution: a molecular dynamics simulation and EXAFS investigation Migliorati, Valentina; Filipponi, Adriano; Sessa, Francesco Physical Chemistry Chemical Physics, Vol. 21, Issue 24 https://doi.org/10.1039/C9CP01417A	journal	January 2019
Solution structure of a europium–nicotianamine complex supports that phytosiderophores bind lanthanides Kaliakin, Danil S.; Sobrinho, Josiane A.; Monteiro, Jorge H. S. K. Physical Chemistry Chemical Physics, Vol. 23, Issue 7 https://doi.org/10.1039/D0CP06150F	journal	January 2021
Role of diluent in the unusual extraction of Am³⁺ and Eu³⁺ ions with benzene-centered tripodal diglycolamides: local structure studies using luminescence spectroscopy and XAS Verma, Parveen K.; Mohapatra, Prasanta K.; Yadav, Ashok K. New Journal of Chemistry, Vol. 45, Issue 36 https://doi.org/10.1039/D1NJ02594E	journal	January 2021
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
An extended x‐ray absorption fine structure study of aqueous rare earth perchlorate solutions in liquid and glassy states Yamaguchi, Toshio; Nomura, Masaharu; Wakita, Hisanobu The Journal of Chemical Physics, Vol. 89, Issue 8 https://doi.org/10.1063/1.455633	journal	October 1988
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
Hydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations Leung, Kevin; Nenoff, Tina M. The Journal of Chemical Physics, Vol. 137, Issue 7 https://doi.org/10.1063/1.4742754	journal	August 2012
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations Kühne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro The Journal of Chemical Physics, Vol. 152, Issue 19 https://doi.org/10.1063/5.0007045	journal	May 2020
Solution Phase Coordination Chemistry of Trivalent Lanthanide and Actinide Cations with Bis(2,4,4-trimethylpentyl)dithiophosphinic Acid Jensen, Mark P.; Bond, Andrew H.; Rickert, Paul G. Journal of Nuclear Science and Technology, Vol. 39, Issue sup3 https://doi.org/10.1080/00223131.2002.10875456	journal	November 2002
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Review: Lanthanide coordination chemistry: from old concepts to coordination polymers Bünzli, Jean-Claude G. Journal of Coordination Chemistry, Vol. 67, Issue 23-24 https://doi.org/10.1080/00958972.2014.957201	journal	September 2014
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure Ankudinov, A. L.; Ravel, B.; Rehr, J. J. Physical Review B, Vol. 58, Issue 12 https://doi.org/10.1103/PhysRevB.58.7565	journal	September 1998
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Theoretical approaches to x-ray absorption fine structure Rehr, J. J.; Albers, R. C. Reviews of Modern Physics, Vol. 72, Issue 3 https://doi.org/10.1103/RevModPhys.72.621	journal	July 2000
Structural studies of lanthanide(III) complexes with oxydiacetic acid and iminodiacetic acid in aqueous solution by EXAFS Narita, Hirokazu; Yaita, Tsuyoshi; Suzuki, Shinichi Journal of Synchrotron Radiation, Vol. 8, Issue 2 https://doi.org/10.1107/S0909049500017180	journal	March 2001
EXAFS studies of americium(III)–benzimidazole complex in ethanol Yaita, T.; Tachimori, S.; Edelstein, N. M. Journal of Synchrotron Radiation, Vol. 8, Issue 2 https://doi.org/10.1107/S0909049500019415	journal	March 2001
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
TRLFS and EXAFS investigations of lanthanide and actinide complexation by triflate and perchlorate in an ionic liquid Stumpf, Silvia; Billard, Isabelle; Gaillard, C. Radiochimica Acta, Vol. 96, Issue 1 https://doi.org/10.1524/ract.2008.1461	journal	January 2008
Fundamentals of XAFS Newville, M. Reviews in Mineralogy and Geochemistry, Vol. 78, Issue 1 https://doi.org/10.2138/rmg.2014.78.2	journal	January 2014
New k1,k1-benzoato-bridged complexes of Eu(III) and Tb(III) with a triazine-benzamide ligand de Bettencourt-Dias, Ana; Zimmerman, Joshua R. Main Group Chemistry, Vol. 11, Issue 1 https://doi.org/10.3233/MGC-2012-0058	journal	January 2012

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