Bonding and reactivity of isostructural uranyl and neptunyl peroxide phases

Rajapaksha, Harindu; Benthin, Grant C.; Markun, Emma L.; Flester, Cameron J.; Mason, Sara E.; Forbes, Tori Z.

doi:10.1038/s42004-025-01733-6

Bonding and reactivity of isostructural uranyl and neptunyl peroxide phases

Journal Article · Sat Nov 22 00:00:00 EST 2025 · Communications Chemistry

DOI:https://doi.org/10.1038/s42004-025-01733-6· OSTI ID:3011686

^[1]; ^[1]; ^[1]; ^[1]; ^[2]; ^[1]

Univ. of Iowa, Iowa City, IA (United States)
Univ. of Iowa, Iowa City, IA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Understanding the reactivity of actinide peroxides is critical for predicting the behavior of spent nuclear fuel in radiolytic environments. Herein, we report the synthesis and characterization of a lithium neptunyl(VI) hydroxo peroxo compound (LiNp), which is isostructural to the uranyl analogue (LiU). Single-crystal X-ray diffraction reveals that LiNp contains both [NpO₂(O₂)₃]^4- and [NpO₂(OH)₄]^2- units stabilized by Li⁺ and hydrogen bonding and Raman spectroscopy shows systematic redshifts in neptunyl vibrational modes relative to uranyl. DFT calculations highlight the importance of secondary coordination in reproducing vibrational and structural features, but challenges remain with correctly modeling strong sigma donors. Solid-state EPR spectroscopy and DFT confirm superoxide stabilization within LiU and calculations suggest favorability of the analogous radical species in LiNp. Solution state EPR spectroscopy with the radical spin trap 5-tert-butoxycarbonyl-5-methyl-1-pyrroline N-oxide (BMPO) reveal evidence of superoxide in the LiU and LiNp phases and suggests stabilization of superoxide within actinyl triperoxide complexes, forming [AnO₂(O₂)₂(O)₂^•]^3-.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704; SC0023995

OSTI ID:: 3011686

Report Number(s):: BNL--229300-2025-JAAM

Journal Information:: Communications Chemistry, Journal Name: Communications Chemistry Journal Issue: 1 Vol. 8; ISSN 2399-3669

Publisher:: Springer NatureCopyright Statement

Country of Publication:: United States

Language:: English

References (88)

Electron Paramagnetic Resonance Weil, John A.; Bolton, James R. https://doi.org/10.1002/0470084987	book	May 2006
Quantitative Evaluation of Lewis Acidity of Metal Ions Derived from theg Values of ESR Spectra of Superoxide: Metal Ion Complexes in Relation to the Promoting Effects in Electron Transfer Reactions Fukuzumi, Shunichi; Ohkubo, Kei Chemistry, Vol. 6, Issue 24 https://doi.org/10.1002/1521-3765(20001215)6:24<4532::AID-CHEM4532>3.0.CO;2-9	journal	December 2000
Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System Rajapaksha, Harindu; Augustine, Logan J.; Mason, Sara E. Angewandte Chemie, Vol. 135, Issue 33 https://doi.org/10.1002/ange.202305073	journal	June 2023
Actinyl Peroxide Nanospheres Burns, Peter C.; Kubatko, Karrie-Ann; Sigmon, Ginger Angewandte Chemie International Edition, Vol. 44, Issue 14 https://doi.org/10.1002/anie.200462445	journal	March 2005
Isolation and Reactivity of Uranyl Superoxide Kravchuk, Dmytro V.; Dahlen, Nicholas N.; Kruse, Samantha J. Angewandte Chemie International Edition, Vol. 60, Issue 27 https://doi.org/10.1002/anie.202103039	journal	June 2021
Superoxide Radicals in Uranyl Peroxide Solids: Lasting Signatures Identified by Electron Paramagnetic Resonance Spectroscopy Scherrer, Sarah K.; Gates, Cassandra; Rajapaksha, Harindu Angewandte Chemie International Edition, Vol. 63, Issue 21 https://doi.org/10.1002/anie.202400379	journal	March 2024
Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models Gendron, Frédéric; Páez-Hernández, Dayán; Notter, François-Paul Chemistry - A European Journal, Vol. 20, Issue 26 https://doi.org/10.1002/chem.201305039	journal	May 2014
Pathways to Triplet or Singlet Oxygen during the Dissociation of Alkali Metal Superoxides: Insights by Multireference Calculations of Molecular Model Systems Zaichenko, Aleksandr; Schröder, Daniel; Janek, Jürgen Chemistry – A European Journal, Vol. 26, Issue 11 https://doi.org/10.1002/chem.201904110	journal	January 2020
Frontispiece: Deciphering the Crystal Structure of a Scarce 1D Polymeric Thorium Peroxo Sulfate Bonato, Laura; Virot, Matthieu; Dumas, Thomas Chemistry – A European Journal, Vol. 25, Issue 41 https://doi.org/10.1002/chem.201984163	journal	July 2019
Radiation‐Induced Defects in Uranyl Trinitrate Solids Kruse, Samantha J.; Rajapaksha, Harindu; LaVerne, Jay A. Chemistry – A European Journal, Vol. 30, Issue 35 https://doi.org/10.1002/chem.202400956	journal	May 2024
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Ore Leashing Processing for Yellow Cake Production and Assay of their Uranium Content by Radiometric Analysis Abdel‐Rahman, Mohamed A. E.; El‐Mongy, Sayed A. Zeitschrift für anorganische und allgemeine Chemie, Vol. 644, Issue 1 https://doi.org/10.1002/zaac.201700382	journal	November 2017
Diagnostic Features of EPR Spectra of Superoxide Intermediates on Catalytic Surfaces and Molecular Interpretation of Their g and A Tensors Sobańska, Kamila; Krasowska, Aneta; Mazur, Tomasz Topics in Catalysis, Vol. 58, Issue 12-13 https://doi.org/10.1007/s11244-015-0420-y	journal	August 2015
Spin trapping of superoxide and hydroxyl radical: Practical aspects Finkelstein, Eli; Rosen, Gerald M.; Rauckman, Elmer J. Archives of Biochemistry and Biophysics, Vol. 200, Issue 1 https://doi.org/10.1016/0003-9861(80)90323-9	journal	March 1980
Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label Engström, Maria; Owenius, Rikard; Vahtras, Olav Chemical Physics Letters, Vol. 338, Issue 4-6 https://doi.org/10.1016/S0009-2614(01)00311-6	journal	April 2001
Synthesis and biochemical applications of a solid cyclic nitrone spin trap: a relatively superior trap for detecting superoxide anions and glutathiyl radicals Zhao, Hongtao; Joseph, Joy; Zhang, Hao Free Radical Biology and Medicine, Vol. 31, Issue 5 https://doi.org/10.1016/S0891-5849(01)00619-0	journal	September 2001
Spin Trapping: ESR parameters of spin adducts 1474 1528V Buettner, Garry R. Free Radical Biology and Medicine, Vol. 3, Issue 4 https://doi.org/10.1016/S0891-5849(87)80033-3	journal	January 1987
Oxo ligand functionalization in the uranyl ion (UO22+) Fortier, Skye; Hayton, Trevor W. Coordination Chemistry Reviews, Vol. 254, Issue 3-4 https://doi.org/10.1016/j.ccr.2009.06.003	journal	February 2010
Detection and identification of solids, surfaces, and solutions of uranium using vibrational spectroscopy Lu, Grace; Haes, Amanda J.; Forbes, Tori Z. Coordination Chemistry Reviews, Vol. 374 https://doi.org/10.1016/j.ccr.2018.07.010	journal	November 2018
Corrosion of uranium dioxide in hydrogen peroxide solutions Sunder, S.; Miller, N. H.; Shoesmith, D. W. Corrosion Science, Vol. 46, Issue 5, p. 1095-1111 https://doi.org/10.1016/j.corsci.2003.09.005	journal	May 2004
Metabolic stability of superoxide adducts derived from newly developed cyclic nitrone spin traps Bézière, Nicolas; Hardy, Micael; Poulhès, Florent Free Radical Biology and Medicine, Vol. 67 https://doi.org/10.1016/j.freeradbiomed.2013.10.812	journal	February 2014
Tributyl phosphate degradation and phosphorus immobilization by MnO2: Reaction condition optimization and mechanism exploration Tong, Wenhua; Wang, Jiepeng; Du, Xinhang Journal of Hazardous Materials, Vol. 432 https://doi.org/10.1016/j.jhazmat.2022.128725	journal	June 2022
Nuclear fuels – Present and future Olander, D. Journal of Nuclear Materials, Vol. 389, Issue 1 https://doi.org/10.1016/j.jnucmat.2009.01.297	journal	May 2009
Reprocessing of spent nuclear fuel in carbonate media: Problems, achievements, and prospects Stepanov, Sergei I.; Boyarintsev, Alexander V. Nuclear Engineering and Technology, Vol. 54, Issue 7 https://doi.org/10.1016/j.net.2022.01.009	journal	July 2022
Evaluating Best Practices in Raman Spectral Analysis for Uranium Speciation and Relative Abundance in Aqueous Solutions Lu, Grace; Forbes, Tori Z.; Haes, Amanda J. Analytical Chemistry, Vol. 88, Issue 1 https://doi.org/10.1021/acs.analchem.5b03038	journal	December 2015
Synthesis of Single Crystal Li₂NpO₄ and Li₄NpO₅ from Aqueous Lithium Hydroxide Solutions under Mild Hydrothermal Conditions Hutchison, Danielle C.; Kravchuk, Dmytro V.; Rajapaksha, Harindu Inorganic Chemistry, Vol. 62, Issue 40 https://doi.org/10.1021/acs.inorgchem.3c02460	journal	September 2023
Three-Dimensional Noncovalent Interaction Network within [NpO₂Cl₄]^2– Coordination Compounds: Influence on Thermochemical and Vibrational Properties Rajapaksha, Harindu; Benthin, Grant C.; Kravchuk, Dmytro V. Inorganic Chemistry, Vol. 62, Issue 42 https://doi.org/10.1021/acs.inorgchem.3c02502	journal	October 2023
Perplexing EPR Signals from 5f³6d¹ U(II) Complexes Wedal, Justin C.; Moore, William N. G.; Lukens, Wayne W. Inorganic Chemistry, Vol. 63, Issue 6 https://doi.org/10.1021/acs.inorgchem.3c03449	journal	January 2024
Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U ₂ O ₇ Odoh, Samuel O.; Shamblin, Jacob; Colla, Christopher A. Inorganic Chemistry, Vol. 55, Issue 7 https://doi.org/10.1021/acs.inorgchem.6b00017	journal	March 2016
Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes Dembowski, Mateusz; Bernales, Varinia; Qiu, Jie Inorganic Chemistry, Vol. 56, Issue 3 https://doi.org/10.1021/acs.inorgchem.6b02666	journal	January 2017
Understanding the Scarcity of Thorium Peroxide Clusters Galley, Shane S.; Van Alstine, Cayla E.; Maron, Laurent Inorganic Chemistry, Vol. 56, Issue 21 https://doi.org/10.1021/acs.inorgchem.7b02216	journal	October 2017
Neptunyl Peroxide Chemistry: Synthesis and Spectroscopic Characterization of a Neptunyl Triperoxide Compound, Ca ₂ [NpO ₂ (O ₂ ) ₃ ]·9H ₂ O Hickam, Sarah; Ray, Debmalya; Szymanowski, Jennifer E. S. Inorganic Chemistry, Vol. 58, Issue 18 https://doi.org/10.1021/acs.inorgchem.9b01712	journal	August 2019
Kinetic Effects of H₂O₂ Speciation on the Overall Peroxide Consumption at UO₂–Water Interfaces Olsson, Daniel; Li, Junyi; Jonsson, Mats ACS Omega, Vol. 7, Issue 18 https://doi.org/10.1021/acsomega.2c01048	journal	April 2022
A quantum theory of molecular structure and its applications Bader, Richard F. W. Chemical Reviews, Vol. 91, Issue 5 https://doi.org/10.1021/cr00005a013	journal	July 1991
Clusters of Actinides with Oxide, Peroxide, or Hydroxide Bridges Qiu, Jie; Burns, Peter C. Chemical Reviews, Vol. 113, Issue 2 https://doi.org/10.1021/cr300159x	journal	October 2012
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
All-Electron Scalar Relativistic Basis Sets for the Actinides Pantazis, Dimitrios A.; Neese, Frank Journal of Chemical Theory and Computation, Vol. 7, Issue 3 https://doi.org/10.1021/ct100736b	journal	February 2011
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms Pantazis, Dimitrios A.; Chen, Xian-Yang; Landis, Clark R. Journal of Chemical Theory and Computation, Vol. 4, Issue 6 https://doi.org/10.1021/ct800047t	journal	May 2008
Production of Np ²³⁷ and Pu ²³⁸ in Thermal Power Reactors Vondy, D. R.; Lane, J. A.; Gresky, A. T. Industrial & Engineering Chemistry Process Design and Development, Vol. 3, Issue 4 https://doi.org/10.1021/i260012a002	journal	October 1964
Coordination Trends in Alkali Metal Crown Ether Uranyl Halide Complexes: The Series [A(Crown)] ₂ [UO ₂ X ₄ ] Where A = Li, Na, K and X = Cl, Br Danis, Janet A.; Lin, Mavis R.; Scott, Brian L. Inorganic Chemistry, Vol. 40, Issue 14 https://doi.org/10.1021/ic0011056	journal	July 2001
Self-Assembly of Alkali-Uranyl-Peroxide Clusters Nyman, May; Rodriguez, Mark A.; Campana, Charles F. Inorganic Chemistry, Vol. 49, Issue 17 https://doi.org/10.1021/ic1005192	journal	September 2010
Chemical Speciation of Neptunium(VI) under Strongly Alkaline Conditions. Structure, Composition, and Oxo Ligand Exchange Clark, David L.; Conradson, Steven D.; Donohoe, Robert J. Inorganic Chemistry, Vol. 52, Issue 7 https://doi.org/10.1021/ic3020139	journal	June 2012
Chemical Speciation of the Uranyl Ion under Highly Alkaline Conditions. Synthesis, Structures, and Oxo Ligand Exchange Dynamics Clark, David L.; Conradson, Steven D.; Donohoe, Robert J. Inorganic Chemistry, Vol. 38, Issue 7 https://doi.org/10.1021/ic981137h	journal	April 1999
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena Klamt, Andreas The Journal of Physical Chemistry, Vol. 99, Issue 7 https://doi.org/10.1021/j100007a062	journal	February 1995
Modeling of radiation spur processes in water at temperatures up to 300.degree. Swiatla-Wojcik, Dorota; Buxton, George V. The Journal of Physical Chemistry, Vol. 99, Issue 29 https://doi.org/10.1021/j100029a026	journal	July 1995
Production of hydroperoxo (HO2.cntdot.) in the track of high-energy carbon ions LaVerne, Jay A.; Schuler, Robert H. The Journal of Physical Chemistry, Vol. 89, Issue 20 https://doi.org/10.1021/j100266a005	journal	September 1985
Model for the radiolysis of water Hamill, William H. The Journal of Physical Chemistry, Vol. 73, Issue 5 https://doi.org/10.1021/j100725a027	journal	May 1969
Tetraorganylammonium Superoxide Compounds: Close to Unperturbed Superoxide Ions in the Solid State Dietzel, Pascal D. C.; Kremer, Reinhard K.; Jansen, Martin Journal of the American Chemical Society, Vol. 126, Issue 14 https://doi.org/10.1021/ja039880i	journal	April 2004
Heterogeneous Binding of Dioxygen: EPR and DFT Evidence for Side-On Nickel(II)–Superoxo Adduct with Unprecedented Magnetic Structure Hosted in MFI Zeolite Pietrzyk, Piotr; Podolska, Katarzyna; Mazur, Tomasz Journal of the American Chemical Society, Vol. 133, Issue 49 https://doi.org/10.1021/ja208387q	journal	November 2011
Esters of 5-Carboxyl-5-methyl-1-pyrroline N -Oxide: A Family of Spin Traps for Superoxide Tsai, Pei; Ichikawa, Kazuhiro; Mailer, Colin The Journal of Organic Chemistry, Vol. 68, Issue 20 https://doi.org/10.1021/jo0350413	journal	October 2003
Is There Stereoselectivity in Spin Trapping Superoxide by 5-tert-Butoxycarbonyl-5-methyl-1-pyrrolineN-Oxide? Tsai, Pei; Marra, Jeffrey M.; Pou, Sovitj The Journal of Organic Chemistry, Vol. 70, Issue 18 https://doi.org/10.1021/jo050692f	journal	August 2005
Influence of Solvent Polarity and Hydrogen Bonding on the EPR Parameters of a Nitroxide Spin Label Studied by 9-GHz and 95-GHz EPR Spectroscopy and DFT Calculations Owenius, Rikard; Engström, Maria; Lindgren, Mikael The Journal of Physical Chemistry A, Vol. 105, Issue 49 https://doi.org/10.1021/jp0116914	journal	December 2001
Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods Grimme, Stefan The Journal of Physical Chemistry A, Vol. 109, Issue 13 https://doi.org/10.1021/jp050036j	journal	April 2005
Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory Schreckenbach, Georg; Ziegler, Tom The Journal of Physical Chemistry A, Vol. 101, Issue 18 https://doi.org/10.1021/jp963060t	journal	May 1997
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model Barone, Vincenzo; Cossi, Maurizio The Journal of Physical Chemistry A, Vol. 102, Issue 11 https://doi.org/10.1021/jp9716997	journal	March 1998
Electron transfer processes at the surface of MoO_x/SiO₂ catalysts Che, Michel; Sojka, Zbigniew Topics in Catalysis, Vol. 15, Issue 2/4, p. 211-217 https://doi.org/10.1023/A:1016601815952	journal	June 2001
Creation of an unexpected plane of enhanced covalency in cerium(III) and berkelium(III) terpyridyl complexes Gaiser, Alyssa N.; Celis-Barros, Cristian; White, Frankie D. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-27576-y	journal	December 2021
Self-accelerated corrosion of nuclear waste forms at material interfaces Guo, Xiaolei; Gin, Stephane; Lei, Penghui Nature Materials, Vol. 19, Issue 3 https://doi.org/10.1038/s41563-019-0579-x	journal	January 2020
Captivation with encapsulation: a dozen years of exploring uranyl peroxide capsules Burns, Peter C.; Nyman, May Dalton Transactions, Vol. 47, Issue 17 https://doi.org/10.1039/C7DT04245K	journal	January 2018
Actinyl-cation interactions: experimental and theoretical assessment of [Np( vi )O ₂ Cl ₄ ] ²⁻ and [U( vi )O ₂ Cl ₄ ] ²⁻ systems Bjorklund, Jennifer L.; Pyrch, Mikaela M.; Basile, Madeline C. Dalton Transactions, Vol. 48, Issue 24 https://doi.org/10.1039/C9DT01753D	journal	January 2019
Impacts of hydrogen bonding interactions with Np( v / vi )O ₂ Cl ₄ complexes: vibrational spectroscopy, redox behavior, and computational analysis Pyrch, Mikaela M.; Bjorklund, Jennifer L.; Williams, James M. Dalton Transactions, Vol. 49, Issue 20 https://doi.org/10.1039/D0DT00848F	journal	January 2020
Ligand effects on electronic structure and bonding in U( iii ) coordination complexes: a combined MCD, EPR and computational study Wolford, Nikki J.; Yu, Xiaojuan; Bart, Suzanne C. Dalton Transactions, Vol. 49, Issue 41 https://doi.org/10.1039/D0DT02929G	journal	January 2020
Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study Pyrch, Mikaela M.; Augustine, Logan J.; Williams, James M. Dalton Transactions, Vol. 51, Issue 12 https://doi.org/10.1039/D2DT00200K	journal	January 2022
Chronicles of plutonium peroxides: spectroscopic characterization of a new peroxo compound of Pu(iv) Margate, Julien; Bayle, Simon; Dumas, Thomas Chemical Communications, Vol. 60, Issue 49 https://doi.org/10.1039/D4CC01186D	journal	January 2024
Impacts of trace level chromium on formation of superoxide within uranyl triperoxide complexes Scherrer, Sarah K.; Rajapaksha, Harindu; Kravchuk, Dmytro V. Chemical Communications, Vol. 60, Issue 76 https://doi.org/10.1039/D4CC03194F	journal	January 2024
The inorganic chemist's guide to actinide radiation chemistry: a review Kruse, Samantha J.; Scherrer, Sarah K.; Horne, Gregory P. Inorganic Chemistry Frontiers, Vol. 12, Issue 21 https://doi.org/10.1039/D5QI00975H	journal	January 2025
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Synthesis and structural characterization of a molecular plutonium(iv) compound constructed from dimeric building blocks Runde, Wolfgang; Brodnax, Lia F.; Goff, George S. Chemical Communications, Issue 17 https://doi.org/10.1039/b617878b	journal	January 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
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
Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations van Wüllen, Christoph The Journal of Chemical Physics, Vol. 109, Issue 2 https://doi.org/10.1063/1.476576	journal	July 1998
The ORCA quantum chemistry program package Neese, Frank; Wennmohs, Frank; Becker, Ute The Journal of Chemical Physics, Vol. 152, Issue 22 https://doi.org/10.1063/5.0004608	journal	June 2020
Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions Nienhuis, Emily T.; Graham, Trent R.; D’Annunzio, Nicolas L. The Journal of Chemical Physics, Vol. 158, Issue 22 https://doi.org/10.1063/5.0153132	journal	June 2023
Dispersion-corrected r2SCAN based double-hybrid functionals Wittmann, Lukas; Neugebauer, Hagen; Grimme, Stefan The Journal of Chemical Physics, Vol. 159, Issue 22 https://doi.org/10.1063/5.0174988	journal	December 2023
Uranyl peroxide enhanced nuclear fuel corrosion in seawater Armstrong, C. R.; Nyman, M.; Shvareva, T. Proceedings of the National Academy of Sciences, Vol. 109, Issue 6 https://doi.org/10.1073/pnas.1119758109	journal	January 2012
Energetics of metastudtite and implications for nuclear waste alteration Guo, Xiaofeng; Ushakov, Sergey V.; Labs, Sabrina Proceedings of the National Academy of Sciences, Vol. 111, Issue 50 https://doi.org/10.1073/pnas.1421144111	journal	November 2014
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
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
New Measurement of the Electron Magnetic Moment Using a One-Electron Quantum Cyclotron Odom, B.; Hanneke, D.; D’Urso, B. Physical Review Letters, Vol. 97, Issue 3 https://doi.org/10.1103/PhysRevLett.97.030801	journal	July 2006
Limits to growth: Can nuclear power supply the world’s needs? Abbott, Derek Bulletin of the Atomic Scientists, Vol. 68, Issue 5 https://doi.org/10.1177/0096340212459124	journal	March 2012
Corrosion of commercial spent nuclear fuel. 1. Formation of studtite and metastudtite Hanson, Brady D.; McNamara, Bruce; Buck, Edgar C. Radiochimica Acta, Vol. 93, Issue 3 https://doi.org/10.1524/ract.93.3.159.61613	journal	January 2005
Spent Nuclear Fuel Bruno, J.; Ewing, R. C. Elements, Vol. 2, Issue 6 https://doi.org/10.2113/gselements.2.6.343	journal	December 2006
EPR Study of KO2 as a Source of Superoxide and •BMPO-OH/OOH Radical That Cleaves Plasmid DNA and Detects Radical Interaction with H2S and Se-Derivatives Misak, Anton; Brezova, Vlasta; Chovanec, Miroslav Antioxidants, Vol. 10, Issue 8 https://doi.org/10.3390/antiox10081286	journal	August 2021
•BMPO-OOH Spin-Adduct as a Model for Study of Decomposition of Organic Hydroperoxides and the Effects of Sulfide/Selenite Derivatives. An EPR Spin-Trapping Approach Misak, Anton; Brezova, Vlasta; Grman, Marian Antioxidants, Vol. 9, Issue 10 https://doi.org/10.3390/antiox9100918	journal	September 2020
Preliminary Assessment of Radiolysis for the Cooling Water System in the Rotating Target of SORGENTINA-RF Sartorio, Camillo; Angiolini, Massimo; Flammini, Davide Environments, Vol. 9, Issue 8 https://doi.org/10.3390/environments9080106	journal	August 2022
Detection of Reactive Oxygen and Nitrogen Species by Electron Paramagnetic Resonance (EPR) Technique Suzen, Sibel; Gurer-Orhan, Hande; Saso, Luciano Molecules, Vol. 22, Issue 1 https://doi.org/10.3390/molecules22010181	journal	January 2017

Similar Records

Formation of U(VI) peroxide nanoclusters from cascade reactions with a persulfate radical initiator

Journal Article · Mon Jul 28 20:00:00 EDT 2025 · Dalton Transactions · OSTI ID:2587069

Actinyl-cation interactions: experimental and theoretical assessment of [Np(vi)O₂Cl₄]^2– and [U(vi)O₂Cl₄]^2– systems

Journal Article · Mon May 20 20:00:00 EDT 2019 · Dalton Transactions · OSTI ID:1668729

Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Journal Article · Sun Feb 27 19:00:00 EST 2022 · Dalton Transactions · OSTI ID:1978879

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
DFT
EPR
Neptunium
Peroxide
Raman
Uranium
superoxide

Bonding and reactivity of isostructural uranyl and neptunyl peroxide phases

Citation Formats

References (88)

Similar Records

Related Subjects