Periodic Trends in Actinyl Thio-Crown Ether Complexes

Hu, Shu-Xian; Liu, Jing-Jing; Gibson, John K.; Li, Jun

doi:10.1021/acs.inorgchem.7b03277

Title: Periodic Trends in Actinyl Thio-Crown Ether Complexes

Journal Article · 11 February 2018 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.7b03277 · OSTI ID:1461132

Hu, Shu-Xian ^[1]; Liu, Jing-Jing ^[2];

^[3];

^[2]

Beijing Computational Science Research Center, Beijing (China); Tsinghua Univ., Beijing (China). Dept. of Chemistry and Key Lab. of Organic Optoelectronics & Molecular Engineering of Ministry of Education
Tsinghua Univ., Beijing (China). Dept. of Chemistry and Key Lab. of Organic Optoelectronics & Molecular Engineering of Ministry of Education
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division

In-cavity complexes and their bonding features between thio-crown (TC) ethers and f-elements are unexplored so far. In this paper, actinyl(VI) (An = U, Np, Pu, Am, and Cm) complexes of TC ethers have been characterized using relativistic density functional theory. The TC ether ligands include tetrathio-12-crown-4 (12TC4), pentathio-15-crown-5 (15TC5), and hexathio-18-crown-6 (18TC6). On the basis of the calculations, it is found that the "double-decker" sandwich structure of AnO₂(12TC4)₂²⁺ and "side-on" structure AnO₂(12TC4)²⁺ are changed to "insertion" structures for AnO₂(15TC5)²⁺ and AnO₂(18TC6)²⁺ due to increased size of the TC ether ligands. The actinyl monocyclic TC ether complexes are found to exhibit conventional conformations, with typical An-O_actinyl and An-Sliganddistances and angles. Chemical bonding analyses by Weinhold's natural population analysis (NPA), natural localized molecular orbital (NLMO), and energy decomposed analysis (EDA), show that a typical ionic An-S_ligand bond with the extent of covalent interaction between the An and S atoms primarily attributable to the degree of radial distribution of the S 3p atomic orbitals. In conclusion, the similarity and difference of the oxo-crown and TC ethers as ligands for actinide coordination chemistry are discussed. As soft S-donor ligands, TC ethers may be candidate ligands for actinide recognition and extraction.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Actinide Science & Technology (CAST); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC)

Grant/Contract Number:: AC02-05CH11231; SC0016568

OSTI ID:: 1461132

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 5 Vol. 57; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (82)

Two-electron valence indices from the Kohn-Sham orbitals Nalewajski, Roman F.; Mrozek, Janusz; Michalak, Artur International Journal of Quantum Chemistry, Vol. 61, Issue 3 https://doi.org/10.1002/(SICI)1097-461X(1997)61:3<589::AID-QUA28>3.0.CO;2-2	journal	January 1997
A charge analysis derived from an atomic multipole expansion Swart, Marcel; van Duijnen, Piet Th.; Snijders, Jaap G. Journal of Computational Chemistry, Vol. 22, Issue 1 https://doi.org/10.1002/1096-987X(20010115)22:1<79::AID-JCC8>3.0.CO;2-B	journal	January 2000
Diversity of Chemical Bonding and Oxidation States in MS ₄ Molecules of Group 8 Elements Huang, Wei; Jiang, Ning; Schwarz, W. H. Eugen Chemistry - A European Journal, Vol. 23, Issue 44 https://doi.org/10.1002/chem.201701117	journal	July 2017
Transuranic Computational Chemistry Kaltsoyannis, Nikolas Chemistry - A European Journal, Vol. 24, Issue 12 https://doi.org/10.1002/chem.201704445	journal	November 2017
Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function de Silva, Piotr; Korchowiec, Jacek; Wesolowski, Tomasz A. ChemPhysChem, Vol. 13, Issue 15 https://doi.org/10.1002/cphc.201200500	journal	July 2012
Optimized Slater-type basis sets for the elements 1-118 Van Lenthe, E.; Baerends, E. J. Journal of Computational Chemistry, Vol. 24, Issue 9 https://doi.org/10.1002/jcc.10255	journal	May 2003
Modified valence indices from the two-particle density matrix Nalewajski, Roman F.; Mrozek, Janusz International Journal of Quantum Chemistry, Vol. 51, Issue 4 https://doi.org/10.1002/qua.560510403	journal	August 1994
The Chemistry of the Actinide and Transactinide Elements Morss, Lester R.; Edelstein, Norman M.; Fuger, Jean https://doi.org/10.1007/1-4020-3598-5	book	January 2006
Bonded-atom fragments for describing molecular charge densities Hirshfeld, F. L. Theoretica Chimica Acta, Vol. 44, Issue 2 https://doi.org/10.1007/BF00549096	journal	January 1977
Molecular recognition of calixarene-based host molecules Shinkai, Seiji Journal of Inclusion Phenomena and Molecular Recognition in Chemistry, Vol. 7, Issue 2 https://doi.org/10.1007/BF01060721	journal	April 1989
Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes Mitoraj, Mariusz; Michalak, Artur Journal of Molecular Modeling, Vol. 13, Issue 2 https://doi.org/10.1007/s00894-006-0149-4	journal	September 2006
Actinide speciation in the environment Choppin, G. R. Journal of Radioanalytical and Nuclear Chemistry, Vol. 273, Issue 3 https://doi.org/10.1007/s10967-007-0933-3	journal	June 2007
A green strategy for lithium isotopes separation by using mesoporous silica materials doped with ionic liquids and benzo-15-crown-5 Zhou, Wen; Sun, Xiao-Li; Gu, Lin Journal of Radioanalytical and Nuclear Chemistry, Vol. 300, Issue 2 https://doi.org/10.1007/s10967-014-3052-y	journal	February 2014
Theoretical and experimental study of the vibrational frequencies of UO2 2+ and NpO2 2+ in highly concentrated chloride solutions Fujii, Toshiyuki; Uehara, Akihiro; Kitatsuji, Yoshihiro Journal of Radioanalytical and Nuclear Chemistry, Vol. 303, Issue 1 https://doi.org/10.1007/s10967-014-3340-6	journal	July 2014
Charge, bond order and valence in the AB initio SCF theory Mayer, I. Chemical Physics Letters, Vol. 97, Issue 3 https://doi.org/10.1016/0009-2614(83)80005-0	journal	May 1983
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure Baerends, E. J.; Ellis, D. E.; Ros, P. Chemical Physics, Vol. 2, Issue 1 https://doi.org/10.1016/0301-0104(73)80059-X	journal	September 1973
Crown ethers as actinide extractants in acidic aqueous biphasic systems: partitioning behavior in solution and crystallographic analyses of the solid state Rogers, Robin D.; Bauer, Cary B.; Bond, Andrew H. Journal of Alloys and Compounds, Vol. 213-214 https://doi.org/10.1016/0925-8388(94)90920-2	journal	October 1994
Atomic reference energies for density functional calculations Baerends, E. J.; Branchadell, V.; Sodupe, M. Chemical Physics Letters, Vol. 265, Issue 3-5 https://doi.org/10.1016/S0009-2614(96)01449-2	journal	February 1997
Molecular mechanics parameters Allinger, Norman L.; Zhou, Xuefeng; Bergsma, John Journal of Molecular Structure: THEOCHEM, Vol. 312, Issue 1 https://doi.org/10.1016/S0166-1280(09)80008-0	journal	January 1994
Segmented contraction scheme for small-core actinide pseudopotential basis sets Cao, Xiaoyan; Dolg, Michael Journal of Molecular Structure: THEOCHEM, Vol. 673, Issue 1-3 https://doi.org/10.1016/j.theochem.2003.12.015	journal	March 2004
Theoretical study of UX6 and UO2X2 (X=F, Cl, Br, I) Kovács, Attila; Konings, Rudy J. M. Journal of Molecular Structure: THEOCHEM, Vol. 684, Issue 1-3 https://doi.org/10.1016/j.theochem.2004.05.015	journal	September 2004
Theoretical Studies on Hexanuclear Oxometalates [M ₆ L ₁₉ ] ^{q −} (M = Cr, Mo, W, Sg, Nd, U). Electronic Structures, Oxidation States, Aromaticity, and Stability Jiang, Ning; Schwarz, W. H. Eugen; Li, Jun Inorganic Chemistry, Vol. 54, Issue 15 https://doi.org/10.1021/acs.inorgchem.5b00372	journal	July 2015
On the Highest Oxidation States of Metal Elements in MO ₄ Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu) Huang, Wei; Xu, Wen-Hua; Schwarz, W. H. E. Inorganic Chemistry, Vol. 55, Issue 9 https://doi.org/10.1021/acs.inorgchem.6b00442	journal	April 2016
A Quasi-relativistic Density Functional Theory Study of the Actinyl(VI, V) (An = U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine, and Furan Subunits Lan, Jian-Hui; Wang, Cong-Zhi; Wu, Qun-Yan The Journal of Physical Chemistry A, Vol. 119, Issue 34 https://doi.org/10.1021/acs.jpca.5b06370	journal	August 2015
Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UO _x ^– and UO _x ( x = 3–5) Su, Jing; Li, Wei-Li; Lopez, Gary V. The Journal of Physical Chemistry A, Vol. 120, Issue 7 https://doi.org/10.1021/acs.jpca.5b11354	journal	February 2016
Design and Synthesis of Macrocyclic Ligands and Their Complexes of Lanthanides and Actinides Alexander, V. Chemical Reviews, Vol. 95, Issue 2 https://doi.org/10.1021/cr00034a002	journal	March 1995
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint Reed, Alan E.; Curtiss, Larry A.; Weinhold, Frank Chemical Reviews, Vol. 88, Issue 6 https://doi.org/10.1021/cr00088a005	journal	September 1988
Crown Ethers: Sensors for Ions and Molecular Scaffolds for Materials and Biological Models Gokel, George W.; Leevy, W. Matthew; Weber, Michelle E. Chemical Reviews, Vol. 104, Issue 5 https://doi.org/10.1021/cr020080k	journal	May 2004
Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides Kovács, Attila; Konings, Rudy J. M.; Gibson, John K. Chemical Reviews, Vol. 115, Issue 4 https://doi.org/10.1021/cr500426s	journal	January 2015
Synthesis and structural elucidation of novel uranyl-crown ether compounds isolated from nitric, hydrochloric, sulfuric, and acetic acids Rogers, Robin D.; Bond, Andrew H.; Hipple, William G. Inorganic Chemistry, Vol. 30, Issue 12 https://doi.org/10.1021/ic00012a021	journal	June 1991
Electronic Spectra and Excited States of Neptunyl and Its [NpO ₂ Cl ₄ ] ^2– Complex Su, Jing; Schwarz, W. H. E.; Li, Jun Inorganic Chemistry, Vol. 51, Issue 5 https://doi.org/10.1021/ic202712p	journal	February 2012
Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning Kaltsoyannis, Nikolas Inorganic Chemistry, Vol. 52, Issue 7 https://doi.org/10.1021/ic3006025	journal	June 2012
Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis, Structural, and Computational Analysis of An ^IV ( ^Ar acnac) ₄ Complexes (An = Th, U, Np, Pu; ^Ar acnac = Ar N C(Ph)CHC(Ph) O ; Ar = 3,5- ^t Bu ₂ C ₆ H ₃ ) Schnaars, David D.; Gaunt, Andrew J.; Hayton, Trevor W. Inorganic Chemistry, Vol. 51, Issue 15 https://doi.org/10.1021/ic301109f	journal	July 2012
Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO ₂ X ₃ ^– (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding Su, Jing; Dau, Phuong Diem; Qiu, Yi-Heng Inorganic Chemistry, Vol. 52, Issue 11 https://doi.org/10.1021/ic4006482	journal	May 2013
Oxo-Exchange of Gas-Phase Uranyl, Neptunyl, and Plutonyl with Water and Methanol Lucena, Ana F.; Odoh, Samuel O.; Zhao, Jing Inorganic Chemistry, Vol. 53, Issue 4 https://doi.org/10.1021/ic402824k	journal	December 2013
Excited States and Luminescent Properties of UO ₂ F ₂ and Its Solvated Complexes in Aqueous Solution Su, Jing; Wang, Zheming; Pan, Duoqiang Inorganic Chemistry, Vol. 53, Issue 14 https://doi.org/10.1021/ic5006852	journal	June 2014
Crown Ether Complexes of Uranyl, Neptunyl, and Plutonyl: Hydration Differentiates Inclusion versus Outer Coordination Gong, Yu; Gibson, John K. Inorganic Chemistry, Vol. 53, Issue 11 https://doi.org/10.1021/ic500724q	journal	May 2014
Synthesis and structure of the 1:1 uranyl nitrate tetrahydrate-18-crown-6 compound, UO2(NO3)2(H2O)2.2H2O.(18-crown-6). Noncoordination of uranyl by the crown ether Eller, P. G.; Penneman, R. A. Inorganic Chemistry, Vol. 15, Issue 10 https://doi.org/10.1021/ic50164a026	journal	October 1976
Relativistically parameterized extended Hueckel calculations. 3. Structure and bonding for some compounds of uranium and other heavy elements Pyykkoe, P.; Lohr, Lawrence L. Inorganic Chemistry, Vol. 20, Issue 7 https://doi.org/10.1021/ic50221a002	journal	July 1981
Quasirelativistic Pseudopotential Study of Species Isoelectronic to Uranyl and the Equatorial Coordination of Uranyl Pyykkoe, Pekka; Li, Jian; Runeberg, Nino The Journal of Physical Chemistry, Vol. 98, Issue 18 https://doi.org/10.1021/j100069a007	journal	May 1994
Unusual coordination number and geometry in a potassium 18-crown-6 complex Doxsee, Kenneth M.; Wierman, Heidi R.; Weakley, Timothy J. R. Journal of the American Chemical Society, Vol. 114, Issue 13 https://doi.org/10.1021/ja00039a031	journal	June 1992
Oxidative Nucleophilic Substitution of Hydrogen in the Sapphyrin Dioxouranium(VI) Complex: A Relativistic DFT Study Shamov, Grigory A. Journal of the American Chemical Society, Vol. 133, Issue 12 https://doi.org/10.1021/ja106566g	journal	March 2011
Electronic Structure of Cycloheptatrienyl Sandwich Compounds of Actinides: An(η ⁷ -C ₇ H ₇ ) ₂ (An = Th, Pa, U, Np, Pu, Am) Li, Jun; Bursten, Bruce E. Journal of the American Chemical Society, Vol. 119, Issue 38 https://doi.org/10.1021/ja971149m	journal	September 1997
Bis(arene) Actinide Sandwich Complexes, (η ⁶ -C ₆ H ₃ R ₃ ) ₂ An: Linear or Bent? Li, Jun; Bursten, Bruce E. Journal of the American Chemical Society, Vol. 121, Issue 43 https://doi.org/10.1021/ja9923991	journal	November 1999
Umbellate Distortions of the Uranyl Coordination Environment Result in a Stable and Porous Polycatenated Framework That Can Effectively Remove Cesium from Aqueous Solutions Wang, Yanlong; Liu, Zhiyong; Li, Yuxiang Journal of the American Chemical Society, Vol. 137, Issue 19 https://doi.org/10.1021/jacs.5b02480	journal	May 2015
On the Origin of Covalent Bonding in Heavy Actinides Kelley, Morgan P.; Su, Jing; Urban, Matthew Journal of the American Chemical Society, Vol. 139, Issue 29 https://doi.org/10.1021/jacs.7b03251	journal	July 2017
Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands Shamov, Grigory A.; Schreckenbach, Georg The Journal of Physical Chemistry A, Vol. 110, Issue 30 https://doi.org/10.1021/jp063060l	journal	August 2006
Bond Orbitals from Chemical Valence Theory Michalak, Artur; Mitoraj, Mariusz; Ziegler, Tom The Journal of Physical Chemistry A, Vol. 112, Issue 9 https://doi.org/10.1021/jp075460u	journal	March 2008
Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment Infante, Ivan; Kovacs, Attila; Macchia, Giovanni La The Journal of Physical Chemistry A, Vol. 114, Issue 19 https://doi.org/10.1021/jp1016328	journal	May 2010
Additive Covalent Radii for Single-, Double-, and Triple-Bonded Molecules and Tetrahedrally Bonded Crystals: A Summary Pyykkö, Pekka The Journal of Physical Chemistry A, Vol. 119, Issue 11 https://doi.org/10.1021/jp5065819	journal	September 2014
Infrared Multiphoton Dissociation Spectroscopy of a Gas-Phase Complex of Uranyl and 3-Oxa-Glutaramide: An Extreme Red-Shift of the [O═U═O] ²⁺ Asymmetric Stretch Gibson, John K.; Hu, Han-Shi; Van Stipdonk, Michael J. The Journal of Physical Chemistry A, Vol. 119, Issue 14 https://doi.org/10.1021/jp512599e	journal	March 2015
Bond Multiplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices Michalak, Artur; DeKock, Roger L.; Ziegler, Tom The Journal of Physical Chemistry A, Vol. 112, Issue 31 https://doi.org/10.1021/jp800139g	journal	August 2008
Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium ^† Marçalo, Joaquim; Gibson, John K. The Journal of Physical Chemistry A, Vol. 113, Issue 45 https://doi.org/10.1021/jp904862a	journal	November 2009
On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV) Mitoraj, Mariusz P.; Michalak, Artur; Ziegler, Tom Organometallics, Vol. 28, Issue 13 https://doi.org/10.1021/om900203m	journal	July 2009
Bone as Target Organ for Metals: The Case of f-Elements Vidaud, Claude; Bourgeois, Damien; Meyer, Daniel Chemical Research in Toxicology, Vol. 25, Issue 6 https://doi.org/10.1021/tx300064m	journal	April 2012
Uranium and manganese assembled in a wheel-shaped nanoscale single-molecule magnet with high spin-reversal barrier Mougel, Victor; Chatelain, Lucile; Pécaut, Jacques Nature Chemistry, Vol. 4, Issue 12 https://doi.org/10.1038/nchem.1494	journal	November 2012
Reactions of laser-ablated U atoms with (CN) ₂ : infrared spectra and electronic structure calculations of UNC, U(NC) ₂ , and U(NC) ₄ in solid argon Gong, Yu; Andrews, Lester; Liebov, Benjamin K. Chemical Communications, Vol. 51, Issue 18 https://doi.org/10.1039/C4CC09946J	journal	January 2015
Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl( vi ) hydroxide in aqueous solution Yang, Xia; Chai, Zhifang; Wang, Dongqi Physical Chemistry Chemical Physics, Vol. 17, Issue 11 https://doi.org/10.1039/C4CP04586F	journal	January 2015
Crown ether adducts of light alkali metal triphenylsilyls: synthesis, structure and hydrosilylation catalysis Leich, Valeri; Lamberts, Kevin; Spaniol, Thomas P. Dalton Trans., Vol. 43, Issue 38 https://doi.org/10.1039/C4DT00916A	journal	January 2014
Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure Hu, Shu-Xian; Gibson, John K.; Li, Wan-Lu Chemical Communications, Vol. 52, Issue 86 https://doi.org/10.1039/C6CC07205D	journal	January 2016
Bonding trends across the series of tricarbonato-actinyl anions [(AnO ₂ )(CO ₃ ) ₃ ] ⁴⁻ (An = U–Cm): the plutonium turn Liu, Jian-Biao; Chen, Guo P.; Huang, Wei Dalton Transactions, Vol. 46, Issue 8 https://doi.org/10.1039/C6DT03953G	journal	January 2017
Crown ether complexes of actinyls: a computational assessment of AnO ₂ (15-crown-5) ²⁺ (An = U, Np, Pu, Am, Cm) Hu, Shu-Xian; Li, Wan-Lu; Dong, Liang Dalton Transactions, Vol. 46, Issue 36 https://doi.org/10.1039/C7DT02825C	journal	January 2017
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2, Issue 5 https://doi.org/10.1039/P29930000799	journal	January 1993
Covalency in AnCp4 (An = Th–Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses Tassell, Matthew J.; Kaltsoyannis, Nikolas Dalton Transactions, Vol. 39, Issue 29 https://doi.org/10.1039/c000704h	journal	January 2010
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials Cao, Xiaoyan; Dolg, Michael; Stoll, Hermann The Journal of Chemical Physics, Vol. 118, Issue 2 https://doi.org/10.1063/1.1521431	journal	January 2003
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I Mulliken, R. S. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740588	journal	October 1955
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
Natural population analysis Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank The Journal of Chemical Physics, Vol. 83, Issue 2 https://doi.org/10.1063/1.449486	journal	July 1985
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements Dolg, M.; Wedig, U.; Stoll, H. The Journal of Chemical Physics, Vol. 86, Issue 2 https://doi.org/10.1063/1.452288	journal	January 1987
The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration Versluis, Louis; Ziegler, Tom The Journal of Chemical Physics, Vol. 88, Issue 1 https://doi.org/10.1063/1.454603	journal	January 1988
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
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
Relativistic regular two‐component Hamiltonians Lenthe, E. van; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466059	journal	September 1993
Relativistic total energy using regular approximations van Lenthe, E.; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 101, Issue 11 https://doi.org/10.1063/1.467943	journal	December 1994
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6q− (q = 0–2) Su, Jing; Dau, Phuong D.; Liu, Hong-Tao The Journal of Chemical Physics, Vol. 142, Issue 13 https://doi.org/10.1063/1.4916399	journal	April 2015
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
Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species Kubicki, James D.; Halada, Gary P.; Jha, Prashant Chemistry Central Journal, Vol. 3, Issue 1 https://doi.org/10.1186/1752-153X-3-10	journal	August 2009
Solid-Liquid Phase Equilibria of Np(VI) and of U(VI) under Controlled CO2 Partial Pressures Kato, Yoshiharu; Kimura, Takaumi; Yoshida, Zenko Radiochimica Acta, Vol. 74, Issue s1 https://doi.org/10.1524/ract.1996.74.special-issue.21	journal	January 1996
Tricarbonate complex of hexavalent Am with guanidinium: synthesis and structural characterization of [C(NH ₂ ) ₃ ] ₄ [AmO ₂ (CO ₃ ) ₃ ]·2H ₂ O, comparison with [C(NH ₂ ) ₃ ] ₄ [AnO ₂ (CO ₃ ) ₃ ] (An=U, Np, Pu) Fedosseev, A. M.; Gogolev, A. V.; Charushnikova, I. A. Radiochimica Acta, Vol. 99, Issue 11 https://doi.org/10.1524/ract.2011.1875	journal	November 2011
Synthesis, Metal Ion Complexation and Computational Studies of Thio Oxocrown Ethers Çiçek, Baki; Yıldız, Ahmet Molecules, Vol. 16, Issue 10 https://doi.org/10.3390/molecules16108670	journal	October 2011
Electronic structure and magnetic properties of the neptunyl ion Eisenstein, J. C.; Pryce, M. H. L. Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 69A, Issue 3 https://doi.org/10.6028/jres.069A.022	journal	May 1965

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