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RESEARCH PAPER · Angewandte Chemie International Edition · 2018

On the Upper Limits of Oxidation States in Chemistry

Shu‐Xian Hu, Wan‐Lu Li, Jun‐Bo Lu, Junwei Lucas Bao, Haoyu S. Yu, Donald G. Truhlar, John K. Gibson, Joaquim Marçalo, Mingfei Zhou, Sebastian Riedel, W. H. Eugen Schwarz, Jun Li

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On the Upper Limits of Oxidation States in ChemistryOriginalOxygen radical character in group 11 oxygen fluorides14Relativity–Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg)18An Objective Alternative to IUPAC's Approach To Assign Oxidation States65An Objective Alternative to IUPAC's Approach To Assign Oxidation States27Homoleptic Trifluoromethyl Derivatives of Ag I and Ag III32Pentavalent Curium, Berkelium, and Californium in Nitrate Complexes: Extending Actinide Chemistry and Oxidation States22Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes81Unraveling the highest oxidation states of actinides in solid-state compounds with a particular focus on plutonium26Lanthanides with Unusually Low Oxidation States in the PrB3– and PrB4– Boride Clusters65Chemical evidence of the stability of praseodymium( v ) in gas-phase oxide nitrate complexes15Unconventional Look at the Diameters of Quantum Systems: Could the Characteristic Atomic Radius Be Interpreted as a Reactivity Measure?6Beyond Oxides: Nitride as a Ligand in a Neutral IrIXNO3 Molecule Bearing a Transition Metal at High Oxidation State7Exploring the electronic structure and stability of HgF6: Exact 2-Component (X2C) relativistic DFT and NEVPT2 studies11Theoretical Search for the Highest Valence States of the Coinage Metals: Roentgenium Heptafluoride May Exist5σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiIV52σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiIV11Unexpected Molecular Structure of a Putative Rhenium‐Dioxo‐Benzocarbaporphyrin Complex. Implications for the Highest Transition Metal Valence in a Porphyrin‐Type Ligand Environment11Physical origin of chemical periodicities in the system of elements35Pt X as the limit of high oxidation states in oxide–nitride species1The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)11The duality of electron localization and covalency in lanthanide and actinide metallocenes85Single-Atom AuI–N3 Site for Acetylene Hydrochlorination Reaction124A Cornucopia of Iridium Nitrogen Compounds Produced from Laser‐Ablated Iridium Atoms and Dinitrogen12Exploring the Limits of Transition‐Metal Fluorination at High Pressures30Exploring the Limits of Transition‐Metal Fluorination at High Pressures1CO Oxidation Catalyzed by the Neutral Cluster IrAl2O8 with Iridium in a High Oxidation State of VI13Evaluation of chemical bonding and electronic structures in trisodium actinate for actinide series from thorium to curium6Molecular oxofluorides OMF n of nickel, palladium and platinum: oxyl radicals with moderate ligand field inversion18Ligands enhanced the AcAc triple bond4Realization of the Zn 3+ oxidation state29Understanding Periodic and Non-periodic Chemistry in Periodic Tables43Metal Oxo-Fluoride Molecules OnMF2 (M = Mn and Fe; n = 1–4) and O2MnF: Matrix Infrared Spectra and Quantum Chemistry6Pressure-Enriched Chemistry of Pt: Prediction and Synthesis of Dense Sodium Platinides5High‐Spin Iron(VI), Low‐Spin Ruthenium(VI), and Magnetically Bistable Osmium(VI) in Molecular Group 8 Nitrido Trifluorides NMF32Electronic Structure and Spectroscopic Properties of Group-7 Tri-Oxo-Halides MO3X (M = Mn–Bh, X = F–Ts)5On the Origins of Some Spectroscopic Properties of “Purple Iron” (the Tetraoxoferrate(VI) Ion) and Its Pourbaix Safe-Space16UCN@Cs(6)-C82: An Encapsulated Triangular UCN Cluster with Ambiguous U Oxidation State [U(III) versus U(I)]30Iridium(VII)–Corrole Terminal Carbides Should Exist as Stable Compounds6Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index47On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG ‐CASSCF study7Die höchste Oxidationsstufe von Rhodium: Rhodium(VII) in [RhO3]+1The Highest Oxidation State of Rhodium: Rhodium(VII) in [RhO3]+15Water–Gas Shift Catalyzed by Iridium–Vanadium Oxide Clusters IrVO2– with Iridium in a Rare Oxidation State of −II7Revisiting Formal Copper(III) Complexes: Bridging Perspectives with Quasi‐d10 Configurations30Electronic Structures and Unusual Chemical Bonding in Actinyl Peroxide Dimers [An2O6]2+ and [(An2O6)(12-crown-4 ether)2]2+ (An = U, Np, and Pu)4Terminal Au−N and Au−O Units in Organometallic Frames16High Valent Mercury Fluoride Ions2Is pentavalent Pr( v ) feasible in solid CsPrF 6 ?6Four‐Centre, Multielectron Bonding in Rare‐Earth Germole Sandwich Complexes5Four‐Centre, Multielectron Bonding in Rare‐Earth Germole Sandwich Complexes5Physical Origin and Periodicity of the Highest Oxidation States in Heavy-Element Chemistry15Aqueous Stability of Metallic Materials and Metal Oxides5Stable Terbium Oxides (TbO2 and TbO4) with an Oxidation State of +IV3Die höchsten Oxidationsstufen der Seltenerdelemente und die Probleme mit den Praseodym(+5)‐Verbindungen0The Highest Oxidation States of the Rare‐Earth Elements and the Challenge of Praseodymium(+5) Compounds4Li-F polarity-driven stabilization of −VII oxidation state of gold at high pressure4

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  1. Oxygen radical character in group 11 oxygen fluorides

    Nature Communications · 2018-03-28

    Lin Li, Tony Stüker, Stefanie Kieninger, Dirk Andrae, Tobias Schlöder, Yu Jun Gong, Lester S. Andrews, Helmut Beckers, Sebastian Riedel

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  2. Relativity–Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg)

    Inorganic Chemistry · 2018-04-24

    Wan‐Lu Li, Jun‐Bo Lu, Zhen-Ling Wang, Han‐Shi Hu, Jun Li

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  3. An Objective Alternative to IUPAC's Approach To Assign Oxidation States

    Angewandte Chemie International Edition · 2018-05-22

    Verònica Postils, Carlos Delgado‐Alonso, Josep Maria Luis, Pedro Salvador

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  4. An Objective Alternative to IUPAC's Approach To Assign Oxidation States

    Angewandte Chemie · 2018-05-22

    Verònica Postils, Carlos Delgado‐Alonso, Josep Maria Luis, Pedro Salvador

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  5. Homoleptic Trifluoromethyl Derivatives of Ag I and Ag III

    Chemistry - A European Journal · 2018-07-07

    Daniel Joven‐Sancho, Miguel Baya, Antonio Martı́n, Babil Menjón

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  6. Pentavalent Curium, Berkelium, and Californium in Nitrate Complexes: Extending Actinide Chemistry and Oxidation States

    Inorganic Chemistry · 2018-07-24

    Attila Kovács, Phuong Diem Dau, Joaquim Marçalo, John K. Gibson

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  7. Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes

    Inorganic Chemistry · 2018-09-27

    Wan‐Lu Li, Christina Ertural, Dimitri Bogdanovski, Jun Li, Richard Dronskowski

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  8. Unraveling the highest oxidation states of actinides in solid-state compounds with a particular focus on plutonium

    Physical Chemistry Chemical Physics · 2018-10-29

    Bingyun Ao, Haiyan Lu, Zhenfei Yang, Ruizhi Qiu, Shu‐Xian Hu

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  9. Lanthanides with Unusually Low Oxidation States in the PrB3– and PrB4– Boride Clusters

    Inorganic Chemistry · 2018-12-13

    Xin Chen, Teng‐Teng Chen, Wan‐Lu Li, Jun‐Bo Lu, Li‐Juan Zhao, Tian Jian, Han‐Shi Hu, Lai‐Sheng Wang, Jun Li

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  10. Chemical evidence of the stability of praseodymium( v ) in gas-phase oxide nitrate complexes

    Chemical Communications · 2019-01-01

    Bernardo Monteiro, Nuno A. G. Bandeira, Célia Lourenço, Ana F. Lucena, José M. Carretas, John K. Gibson, Joaquim Marçalo

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  11. Unconventional Look at the Diameters of Quantum Systems: Could the Characteristic Atomic Radius Be Interpreted as a Reactivity Measure?

    The Journal of Physical Chemistry C · 2019-04-29

    Paweł Szarek, Marcin Witkowski, Aleksander P. Woźniak

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  12. Beyond Oxides: Nitride as a Ligand in a Neutral IrIXNO3 Molecule Bearing a Transition Metal at High Oxidation State

    Chemistry - A European Journal · 2019-05-23

    Łukasz Wolański, Mateusz A. Domański, Wojciech Grochala, Paweł Szarek

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  13. Exploring the electronic structure and stability of HgF6: Exact 2-Component (X2C) relativistic DFT and NEVPT2 studies

    Computational and Theoretical Chemistry · 2019-05-25

    Chun Gao, Shu‐Xian Hu, Huixian Han, Guina Guo, Bingbing Suo, Wenli Zou

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  14. Theoretical Search for the Highest Valence States of the Coinage Metals: Roentgenium Heptafluoride May Exist

    Inorganic Chemistry · 2019-06-15

    Jeanet Conradie, Abhik Ghosh

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  15. σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiIV

    Angewandte Chemie International Edition · 2019-06-17

    Jelte S. Steen, Gerald Knizia, Johannes E. M. N. Klein

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  16. σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiIV

    Angewandte Chemie · 2019-06-17

    Jelte S. Steen, Gerald Knizia, Johannes E. M. N. Klein

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  17. Unexpected Molecular Structure of a Putative Rhenium‐Dioxo‐Benzocarbaporphyrin Complex. Implications for the Highest Transition Metal Valence in a Porphyrin‐Type Ligand Environment

    ChemistryOpen · 2019-10-01

    Abraham B. Alemayehu, Hugo Vázquez‐Lima, Simon J. Teat, Abhik Ghosh

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  18. Physical origin of chemical periodicities in the system of elements

    Pure and Applied Chemistry · 2019-11-30

    Changsu Cao, Han‐Shi Hu, Jun Li, W. H. Eugen Schwarz

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  19. Pt X as the limit of high oxidation states in oxide–nitride species

    Chemical Communications · 2020-01-01

    Łukasz Wolański, Mateusz A. Domański, Wojciech Grochala, Paweł Szarek

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  20. The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)

    Physical Chemistry Chemical Physics · 2020-01-01

    Wenjing Zhang, Guanjun Wang, Ping Zhang, Wenli Zou, Shu‐Xian Hu

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  21. The duality of electron localization and covalency in lanthanide and actinide metallocenes

    Chemical Science · 2020-01-01

    Danil E. Smiles, Enrique R. Batista, Corwin H. Booth, David L. Clark, Jason M. Keith, Stosh A. Kozimor, Richard Luis Martin, Stefan G. Minasian, David K. Shuh, S. Chantal E. Stieber, Tolek Tyliszczak

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  22. Single-Atom AuI–N3 Site for Acetylene Hydrochlorination Reaction

    ACS Catalysis · 2020-01-13

    Zheng Chen, Yinjuan Chen, Songlin Chao, Xiaobin Dong, Wenxing Chen, Jun Luo, Chenguang Liu, Dingsheng S. Wang, Chen Chen, Wei Li, Jun Li, Yadong Li

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  23. A Cornucopia of Iridium Nitrogen Compounds Produced from Laser‐Ablated Iridium Atoms and Dinitrogen

    Chemistry - A European Journal · 2020-01-17

    Tony Stüker, Helmut Beckers, Sebastian Riedel

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  24. Exploring the Limits of Transition‐Metal Fluorination at High Pressures

    Angewandte Chemie International Edition · 2020-03-09

    Jianyan Lin, Xin Du, Martin Rahm, Hong Wen Yu, Haiyang Xu, Guochun Yang

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  25. Exploring the Limits of Transition‐Metal Fluorination at High Pressures

    Angewandte Chemie · 2020-03-09

    Jianyan Lin, Xin Du, Martin Rahm, Hong Wen Yu, Haiyang Xu, Guochun Yang

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  26. CO Oxidation Catalyzed by the Neutral Cluster IrAl2O8 with Iridium in a High Oxidation State of VI

    The Journal of Physical Chemistry C · 2020-04-07

    Shu-Hua Ou, Jiaojiao Chen, Xiao‐Na Li, Tongmei Ma, Sheng‐Gui He

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  27. Evaluation of chemical bonding and electronic structures in trisodium actinate for actinide series from thorium to curium

    Computational Materials Science · 2020-04-29

    Zhongfei Xu, Shu‐Xian Hu, Yu Yang, Ping Zhang

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  28. Molecular oxofluorides OMF n of nickel, palladium and platinum: oxyl radicals with moderate ligand field inversion

    Inorganic Chemistry Frontiers · 2020-12-14

    Lin Li, Helmut Beckers, Tony Stüker, Tilen Lindič, Tobias Schlöder, Dirk Andrae, Sebastian Riedel

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  29. Ligands enhanced the AcAc triple bond

    Physical Chemistry Chemical Physics · 2021-01-01

    Xiaocheng Xu, Xiao-Kun Zhao, Han‐Shi Hu

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  30. Realization of the Zn 3+ oxidation state

    Nanoscale · 2021-01-01

    Hong Fang, Huta Banjade, Deepika, Puru Jena

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  31. Understanding Periodic and Non-periodic Chemistry in Periodic Tables

    Frontiers in Chemistry · 2021-01-06

    Changsu Cao, René E. Vernon, W. H. Eugen Schwarz, Jun Li

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  32. Metal Oxo-Fluoride Molecules OnMF2 (M = Mn and Fe; n = 1–4) and O2MnF: Matrix Infrared Spectra and Quantum Chemistry

    Inorganic Chemistry · 2021-05-24

    Tengfei Huang, Lijuan Zhao, Xue‐Lian Jiang, Wenjie Yu, Bing Xu, Xuefeng Wang, W. H. Eugen Schwarz, Jun Li

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  33. Pressure-Enriched Chemistry of Pt: Prediction and Synthesis of Dense Sodium Platinides

    The Journal of Physical Chemistry C · 2021-05-24

    Jianjun Mao, Yida Wang, Kuo Li, Yue Chen

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  34. High‐Spin Iron(VI), Low‐Spin Ruthenium(VI), and Magnetically Bistable Osmium(VI) in Molecular Group 8 Nitrido Trifluorides NMF3

    Chemistry - A European Journal · 2021-05-27

    Tony Stüker, Xiya Xia, Helmut Beckers, Sebastian Riedel

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  35. Electronic Structure and Spectroscopic Properties of Group-7 Tri-Oxo-Halides MO3X (M = Mn–Bh, X = F–Ts)

    Inorganic Chemistry · 2021-06-21

    Xue‐Lian Jiang, Cong‐Qiao Xu, Jun‐Bo Lu, Changsu Cao, Hubert Schmidbaur, W. H. Eugen Schwarz, Jun Li

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  36. On the Origins of Some Spectroscopic Properties of “Purple Iron” (the Tetraoxoferrate(VI) Ion) and Its Pourbaix Safe-Space

    Molecules · 2021-08-30

    Philip C.W. Cheung, Daryl R. Williams, Jack Barrett, James Barker, Donald W. Kirk

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  37. UCN@Cs(6)-C82: An Encapsulated Triangular UCN Cluster with Ambiguous U Oxidation State [U(III) versus U(I)]

    Journal of the American Chemical Society · 2021-09-23

    Qingyu Meng, Laura Abella, Wei Yang, Yang‐Rong Yao, Xinye Liu, Jiaxin Zhuang, Xiaomeng Li, Luis A. Echegoyen, Jochen Autschbach, Ning Chen

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  38. Iridium(VII)–Corrole Terminal Carbides Should Exist as Stable Compounds

    ACS Organic & Inorganic Au · 2021-12-14

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  39. Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index

    Journal of Chemical Theory and Computation · 2021-12-20

    Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head‐Gordon

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  40. On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG ‐CASSCF study

    Journal of Computational Chemistry · 2022-04-14

    Jun‐Bo Lu, Xue‐Lian Jiang, Jia‐Qi Wang, Han‐Shi Hu, W. H. Eugen Schwarz, Jun Li

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  41. Die höchste Oxidationsstufe von Rhodium: Rhodium(VII) in [RhO3]+

    Angewandte Chemie · 2022-07-12

    Mayara da Silva Santos, Tony Stüker, Max Flach, Olesya S. Ablyasova, Martin Timm, Bernd v. Issendorff, Konstantin Hirsch, Vicente Zamudio‐Bayer, Sebastian Riedel, J. Tobias Lau

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  42. The Highest Oxidation State of Rhodium: Rhodium(VII) in [RhO3]+

    Angewandte Chemie International Edition · 2022-07-12

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  43. Water–Gas Shift Catalyzed by Iridium–Vanadium Oxide Clusters IrVO2– with Iridium in a Rare Oxidation State of −II

    The Journal of Physical Chemistry A · 2022-08-09

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  44. Revisiting Formal Copper(III) Complexes: Bridging Perspectives with Quasi‐d10 Configurations

    European Journal of Inorganic Chemistry · 2022-08-23

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  45. Electronic Structures and Unusual Chemical Bonding in Actinyl Peroxide Dimers [An2O6]2+ and [(An2O6)(12-crown-4 ether)2]2+ (An = U, Np, and Pu)

    Inorganic Chemistry · 2022-09-16

    Shu‐Xian Hu, Xiao-Xia You, Wenli Zou, Erli Lu, Xiang Gao, Ping Zhang

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  46. Terminal Au−N and Au−O Units in Organometallic Frames

    Chemistry - A European Journal · 2022-10-20

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  47. High Valent Mercury Fluoride Ions

    ChemPhysChem · 2023-04-12

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  48. Is pentavalent Pr( v ) feasible in solid CsPrF 6 ?

    Dalton Transactions · 2024-01-01

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  49. Four‐Centre, Multielectron Bonding in Rare‐Earth Germole Sandwich Complexes

    Angewandte Chemie International Edition · 2025-03-12

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  50. Four‐Centre, Multielectron Bonding in Rare‐Earth Germole Sandwich Complexes

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