Electronic Structure of Ru26+ Complexes with Electron-Rich Anilinopyridinate Ligands

Roy, Michael D.; Trenerry, Michael J.; Thakuri, Biswash; MacMillan, Samantha N.; Liptak, Matthew D.; Lancaster, Kyle M.; Berry, John F.

doi:10.1021/acs.inorgchem.1c03346

Title: Electronic Structure of Ru₂⁶⁺ Complexes with Electron-Rich Anilinopyridinate Ligands

Journal Article · 16 February 2022 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.1c03346 · OSTI ID:1860492

Roy, Michael D. ^[1]; Trenerry, Michael J. ^[2]; Thakuri, Biswash ^[3];

^[4];

^[3];

^[4];

^[2]

Univ. of Wisconsin, Madison, WI (United States); University of Wisconsin, Madison
Univ. of Wisconsin, Madison, WI (United States)
Univ. of Vermont, Burlington, VT (United States)
Cornell Univ., Ithaca, NY (United States)

Diruthenium paddlewheel complexes supported by electron-rich anilinopyridinate (Xap) ligands were synthesized in the course of the first in-depth structural and spectroscopic interrogation of monocationic [Ru₂(Xap)₄Cl]⁺ species in the Ru₂⁶⁺ oxidation state. Despite paramagnetism of the compounds, ¹H NMR spectroscopy proved highly informative for determining the isomerism of the Ru₂⁵⁺ and Ru₂⁶⁺ compounds. While most compounds are found to have the polar (4,0) geometry, with all four Xap ligands in the same orientation, some synthetic procedures resulted in a mixture of (4,0) and (3,1) isomers, most notably in the case of the parent compound Ru₂(ap)₄Cl. The isomerism of this compound has been overlooked in previous reports. Electrochemical studies demonstrate that oxidation potentials can be tuned by the installation of electron donating groups to the ligands, increasing accessibility of the Ru₂⁶⁺ oxidation state. The resulting Ru₂⁶⁺ monocations were found to have the expected (π*)² ground state, and an in-depth study of the electronic transitions by Vis/NIR absorption and MCD spectroscopies with the aid of TD-DFT allowed for the assignment of the electronic spectra. Here, the empty δ* orbital is the major acceptor orbital for the most prominent electronic transitions. Both Ru₂⁵⁺ and Ru₂⁶⁺ compounds were studied by Ru K-edge X-ray absorption spectroscopy; however, the rising edge energy is insensitive to redox changes in the compounds due to the broad line shape observed for 4d transition metal K-edges. DFT calculations indicate the presence of ligand orbitals at the frontier level, suggesting that further oxidation beyond Ru₂⁶⁺ will be ligand-centered rather than metal-centered.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021021; AC02-76SF00515

OSTI ID:: 1860492

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 8 Vol. 61; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (88)

Delocalized Metal-Metal and Metal-Ligand Multiple Bonding in a Linear RuRuN Unit: Elongation of a Traditionally Short RuN Bond Pap, József S.; DeBeer George, Serena; Berry, John F. Angewandte Chemie International Edition, Vol. 47, Issue 52 https://doi.org/10.1002/anie.200804397	journal	December 2008
A Diruthenium‐Based Mixed Spin Complex Ru ₂ ⁵⁺ ( S =1/2)‐CN‐Ru ₂ ⁵⁺ ( S =3/2) Su, Shao‐Dong; Zhu, Xiao‐Quan; Wen, Yue‐Hong Angewandte Chemie International Edition, Vol. 58, Issue 43 https://doi.org/10.1002/anie.201909097	journal	October 2019
The novel rutheniumâ Î³ -linolenic complex [Ru ₂ (aGLA) ₄ Cl] inhibits C6 rat glioma cell proliferation and induces changes in mitochondrial membrane potential, increased reactive oxygen species generation and apoptosis in vitro Ribeiro, Geise; Benadiba, Marcel; de Oliveira Silva, Denise Cell Biochemistry and Function, Vol. 28, Issue 1 https://doi.org/10.1002/cbf.1626	journal	January 2010
Insights into the in vitro Anticancer Effects of Diruthenium-1 Koceva-Chyła, Aneta; Matczak, Karolina; Hikisz, Msc. Paweł ChemMedChem, Vol. 11, Issue 19 https://doi.org/10.1002/cmdc.201600315	journal	August 2016
A Synthetic Cycle for Nitrogen Atom Transfer Featuring a Diruthenium Nitride Intermediate Corcos, Amanda R.; Long, Amanda Kae Musch; Guzei, Ilia A. European Journal of Inorganic Chemistry, Vol. 2013, Issue 22-23 https://doi.org/10.1002/ejic.201300180	journal	April 2013
UCSF Chimera?A visualization system for exploratory research and analysis Pettersen, Eric F.; Goddard, Thomas D.; Huang, Conrad C. Journal of Computational Chemistry, Vol. 25, Issue 13 https://doi.org/10.1002/jcc.20084	journal	January 2004
Multiwfn: A multifunctional wavefunction analyzer Lu, Tian; Chen, Feiwu Journal of Computational Chemistry, Vol. 33, Issue 5 https://doi.org/10.1002/jcc.22885	journal	December 2011
PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d - and f -block complexes Chilton, Nicholas F.; Anderson, Russell P.; Turner, Lincoln D. Journal of Computational Chemistry, Vol. 34, Issue 13 https://doi.org/10.1002/jcc.23234	journal	February 2013
Software update: the ORCA program system, version 4.0: Software update Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1327	journal	July 2017
Growth inhibitory effects of the Diruthenium-Ibuprofen compound, [Ru2Cl(Ibp)4], in human glioma cells in vitro and in the rat C6 orthotopic glioma in vivo Benadiba, Marcel; de M. Costa, Iguatinã; Santos, Rodrigo L. S. R. JBIC Journal of Biological Inorganic Chemistry, Vol. 19, Issue 6 https://doi.org/10.1007/s00775-014-1143-4	journal	May 2014
New ruthenium carboxylate complexes Stephenson, T. A.; Wilkinson, G. Journal of Inorganic and Nuclear Chemistry, Vol. 28, Issue 10 https://doi.org/10.1016/0022-1902(66)80118-5	journal	October 1966
Ru2(DMBA)4(BF4)2 and Ru2(DMBA)4(NO3)2: the first examples of diruthenium compounds containing BF4− and NO3− as ligands Xu, Guo-Lin; Jablonski, Conrad G.; Ren, Tong Inorganica Chimica Acta, Vol. 343 https://doi.org/10.1016/S0020-1693(02)01262-8	journal	January 2003
Magnetic interactions in one-, two-, and three-dimensional assemblies of dinuclear ruthenium carboxylates Mikuriya, M.; Yoshioka, D.; Handa, M. Coordination Chemistry Reviews, Vol. 250, Issue 17-18 https://doi.org/10.1016/j.ccr.2006.01.011	journal	September 2006
Electrochemistry of metal-metal bonded diruthenium complexes Van Caemelbecke, Eric; Phan, Tuan; Osterloh, W. Ryan Coordination Chemistry Reviews, Vol. 434 https://doi.org/10.1016/j.ccr.2020.213706	journal	May 2021
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange Neese, Frank; Wennmohs, Frank; Hansen, Andreas Chemical Physics, Vol. 356, Issue 1-3 https://doi.org/10.1016/j.chemphys.2008.10.036	journal	February 2009
Photoactive sawhorse-type diruthenium tetracarbonyl complexes Johnpeter, Justin P.; Schmitt, Frédéric; Denoyelle-Di-Muro, Emmanuel Inorganica Chimica Acta, Vol. 393 https://doi.org/10.1016/j.ica.2012.05.026	journal	December 2012
Diruthenium(II,III) tetracarboxylates catalyzed H2O2 oxygenation of organic sulfides Thompson, Dylan J.; Barker Paredes, Julia E.; Villalobos, Leslie Inorganica Chimica Acta, Vol. 424 https://doi.org/10.1016/j.ica.2014.07.046	journal	January 2015
A fast metal–metal bonded water oxidation catalyst Goberna-Ferrón, Sara; Peña, Bruno; Soriano-López, Joaquín Journal of Catalysis, Vol. 315 https://doi.org/10.1016/j.jcat.2014.04.010	journal	June 2014
Diruthenium-DMBA compounds bearing extended cross-conjugated ligands Natoli, Sean N.; Zeller, Matthias; Ren, Tong Journal of Organometallic Chemistry, Vol. 847 https://doi.org/10.1016/j.jorganchem.2017.03.013	journal	October 2017
Linear trimers of diruthenium linked by polyyndiyl or phenylenediethynyl bridges: A family of unique electronic wires Ying, Jie-Wen; Cao, Zhi; Campana, Charles Polyhedron, Vol. 86 https://doi.org/10.1016/j.poly.2014.05.015	journal	January 2015
Synthesis and characterization of Ru2(η2-DmAniF)2(μ-DmAniF)2(μ-OAc)(μ-O) Opperwall, Stacey R.; Liu, Bin; Pilo, Alice L. Polyhedron, Vol. 103 https://doi.org/10.1016/j.poly.2015.09.003	journal	January 2016
Acid-controlled switching of conformational preference of N,N-diarylamides bearing pyridine Ito, Ai; Fujino, Hiroto; Ushiyama, Keiko Tetrahedron Letters, Vol. 57, Issue 42 https://doi.org/10.1016/j.tetlet.2016.09.035	journal	October 2016
Two-Center/Three-Electron Sigma Half-Bonds in Main Group and Transition Metal Chemistry Berry, John F. Accounts of Chemical Research, Vol. 49, Issue 1 https://doi.org/10.1021/acs.accounts.5b00517	journal	January 2016
Drastic Tuning of the Electronic Structures of Diruthenium Aryl Complexes by Isoelectronic Axial Ligands Raghavan, Adharsh; Yuan, Fang; Ren, Tong Inorganic Chemistry, Vol. 59, Issue 13 https://doi.org/10.1021/acs.inorgchem.0c01755	journal	June 2020
Electronic Structure of Ru ₂ (II,II) Oxypyridinates: Synthetic, Structural, and Theoretical Insights into Axial Ligand Binding Brown, Tristan R.; Dolinar, Brian S.; Hillard, Elizabeth A. Inorganic Chemistry, Vol. 54, Issue 17 https://doi.org/10.1021/acs.inorgchem.5b01241	journal	August 2015
Integration of Paramagnetic Diruthenium Complexes into an Extended Chain by Heterometallic Metal–Metal Bonds with Diplatinum Complexes Uemura, Kazuhiro; Uesugi, Naoyuki; Matsuyama, Akina Inorganic Chemistry, Vol. 55, Issue 14 https://doi.org/10.1021/acs.inorgchem.6b00741	journal	June 2016
Electronic Structure of Anilinopyridinate-Supported Ru ₂ ⁵⁺ Paddlewheel Compounds Corcos, Amanda R.; Roy, Michael D.; Killian, Michelle M. Inorganic Chemistry, Vol. 56, Issue 23 https://doi.org/10.1021/acs.inorgchem.7b02557	journal	November 2017
Synthesis, Structural and Physicochemical Properties of Water-Soluble Mixed-Ligand Diruthenium Complexes Containing Anilinopyridinate Bridging Ligands Osterloh, W. Ryan; Galindo, Gabriel; Yates, Michelle J. Inorganic Chemistry, Vol. 59, Issue 1 https://doi.org/10.1021/acs.inorgchem.9b02838	journal	December 2019
Bisaryl Diruthenium(III) Paddlewheel Complexes: Synthesis and Characterization Raghavan, Adharsh; Ren, Tong Organometallics, Vol. 38, Issue 19 https://doi.org/10.1021/acs.organomet.9b00555	journal	September 2019
Control of Charge Transfer in Donor/Acceptor Metal–Organic Frameworks Miyasaka, Hitoshi Accounts of Chemical Research, Vol. 46, Issue 2 https://doi.org/10.1021/ar300102t	journal	November 2012
Chemical Redox Agents for Organometallic Chemistry Connelly, Neil G.; Geiger, William E. Chemical Reviews, Vol. 96, Issue 2 https://doi.org/10.1021/cr940053x	journal	January 1996
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
Syntheses, molecular structures, and properties of two polar diruthenium(II,III) complexes of 2-hydroxypyridine and 2-anilinopyridine Chakravarty, Akhil R.; Cotton, F. Albert; Tocher, Derek A. Inorganic Chemistry, Vol. 24, Issue 2 https://doi.org/10.1021/ic00196a011	journal	January 1985
Factors Affecting the Electrochemical and Spectroelectrochemical Properties of Diruthenium(III,II) Complexes Containing Four Identical Unsymmetrical Bridging Ligands Kadish, Karl M.; Wang, Li-Lun; Thuriere, Antoine Inorganic Chemistry, Vol. 42, Issue 3 https://doi.org/10.1021/ic020590x	journal	February 2003
Solvent Effects on the Electrochemistry and Spectroelectrochemistry of Diruthenium Complexes. Studies of Ru ₂ (L) ₄ Cl Where L = 2-CH ₃ ap, 2-Fap, and 2,4,6-F ₃ ap, and ap Is the 2-Anilinopyridinate Anion Kadish, Karl M.; Wang, Li-Lun; Thuriere, Antoine Inorganic Chemistry, Vol. 42, Issue 25 https://doi.org/10.1021/ic034722d	journal	November 2003
Electrochemical and Spectroelectrochemical Characterization of Ru ₂ ⁴⁺ and Ru ₂ ³⁺ Complexes under a CO Atmosphere Kadish, Karl M.; Phan, Tuan D.; Giribabu, Lingamallu Inorganic Chemistry, Vol. 43, Issue 3 https://doi.org/10.1021/ic035026g	journal	January 2004
Paramagnetism at Ambient Temperature, Diamagnetism at Low Temperature in a Ru ₂ ⁶⁺ Core: Structural Evidence for Zero-Field Splitting Cotton, F. Albert; Murillo, Carlos A.; Reibenspies, Joseph H. Inorganic Chemistry, Vol. 43, Issue 26 https://doi.org/10.1021/ic048946n	journal	December 2004
Metal−Metal Bonding in Mixed Valence Ni ₂ ⁵⁺ Complexes and Spectroscopic Evidence for a Ni ₂ ⁶⁺ Species Berry, John F.; Bothe, Eberhard; Cotton, F. Albert Inorganic Chemistry, Vol. 45, Issue 11 https://doi.org/10.1021/ic060125q	journal	May 2006
Large Changes in Electronic Structures of Ru ₂ ⁶⁺ Species Caused by the Variations of the Bite Angle of Guanidinate Ligands: Tuning Magnetic Behavior Chiarella, Gina M.; Cotton, F. Albert; Murillo, Carlos A. Inorganic Chemistry, Vol. 49, Issue 6 https://doi.org/10.1021/ic100100a	journal	February 2010
tert -Butyl Hydroperoxide Oxygenation of Organic Sulfides Catalyzed by Diruthenium(II,III) Tetracarboxylates Villalobos, Leslie; Barker Paredes, Julia E.; Cao, Zhi Inorganic Chemistry, Vol. 52, Issue 21 https://doi.org/10.1021/ic401588j	journal	October 2013
Interconversion between (3,1) and (4,0) Isomers of Ru ₂ (L) ₄ X Complexes where L is 2-Anilinopyridinate or 2-(2,4,6-Trifluoroanilino)pyridinate Anion and X = Cl ⁻ or C≡CC ₅ H ₄ N ⁻ Nguyen, Minh; Phan, Tuan; Caemelbecke, Eric Van Inorganic Chemistry, Vol. 47, Issue 17 https://doi.org/10.1021/ic800787p	journal	August 2008
Novel Heterometallic Fe−Ru ₂ −Fe Arrays via “Complex of Complexes” Approach Wang, Cai-Feng; Zuo, Jing Lin; Ying, Jie-Wen Inorganic Chemistry, Vol. 47, Issue 20 https://doi.org/10.1021/ic8011684	journal	September 2008
Synthesis, Molecular Structure, and Electrochemistry of a Paramagnetic Diruthenium(III) Complex. Characterization of Ru ₂ (hpp) ₄ Cl ₂ , Where hpp Is the 1,3,4,6,7,8- Hexahydro-2 H -pyrimido[1,2- a ]pyrimidinate Ion Bear, John L.; Li, Yulan; Han, Baocheng Inorganic Chemistry, Vol. 35, Issue 5 https://doi.org/10.1021/ic950956o	journal	January 1996
Linear Free Energy Relationships in Dinuclear Compounds. 2. ^† Inductive Redox Tuning via Remote Substituents in Quadruply Bonded Dimolybdenum Compounds Lin, Chun; Protasiewicz, John D.; Smith, Eugene T. Inorganic Chemistry, Vol. 35, Issue 22 https://doi.org/10.1021/ic960555o	journal	January 1996
Synthesis, Structure, and Magnetic Properties of New Ru ₂ ⁶⁺ Compounds Cotton, F. A.; Yokochi, A. Inorganic Chemistry, Vol. 36, Issue 4 https://doi.org/10.1021/ic960637c	journal	February 1997
Exceptionally high trans (anti) stereoselectivity in catalytic cyclopropanation reactions Doyle, Michael P.; Bagheri, Vahid; Wandless, Thomas J. Journal of the American Chemical Society, Vol. 112, Issue 5 https://doi.org/10.1021/ja00161a040	journal	February 1990
Vibrational study of multiply metal-metal bonded ruthenium porphyrin dimers Tait, C. Drew; Garner, James M.; Collman, James P. Journal of the American Chemical Society, Vol. 111, Issue 20 https://doi.org/10.1021/ja00202a022	journal	September 1989
A Fractional Bond Order of 1/2 in Pd ₂ ⁵⁺ −Formamidinate Species; The Value of Very High-Field EPR Spectra Berry, John F.; Bill, Eckhard; Bothe, Eberhard Journal of the American Chemical Society, Vol. 129, Issue 5 https://doi.org/10.1021/ja067328y	journal	February 2007
Aryl C−H Bond Amination by an Electrophilic Diruthenium Nitride Musch Long, Amanda Kae; Yu, Renyuan Pony; Timmer, George H. Journal of the American Chemical Society, Vol. 132, Issue 35 https://doi.org/10.1021/ja1062955	journal	September 2010
A Diruthenium Catalyst for Selective, Intramolecular Allylic C–H Amination: Reaction Development and Mechanistic Insight Gained through Experiment and Theory Harvey, Mark Edwin; Musaev, Djamaladdin G.; Du Bois, J. Journal of the American Chemical Society, Vol. 133, Issue 43 https://doi.org/10.1021/ja203576p	journal	November 2011
Aryl C–H Amination by Diruthenium Nitrides in the Solid State and in Solution at Room Temperature: Experimental and Computational Study of the Reaction Mechanism Long, Amanda Kae Musch; Timmer, George H.; Pap, József S. Journal of the American Chemical Society, Vol. 133, Issue 33 https://doi.org/10.1021/ja203993p	journal	August 2011
Manipulating Magnetism: Ru ₂ ⁵⁺ Paddlewheels Devoid of Axial Interactions Chiarella, Gina M.; Cotton, F. Albert; Murillo, Carlos A. Journal of the American Chemical Society, Vol. 136, Issue 27 https://doi.org/10.1021/ja5020647	journal	June 2014
Diruthenium–Polyyn-diyl–Diruthenium Wires: Electronic Coupling in the Long Distance Regime Cao, Zhi; Xi, Bin; Jodoin, Diane S. Journal of the American Chemical Society, Vol. 136, Issue 34 https://doi.org/10.1021/ja507107t	journal	August 2014
Control of Charge Transfer in a Series of Ru ₂ ^II,II /TCNQ Two-Dimensional Networks by Tuning the Electron Affinity of TCNQ Units: A Route to Synergistic Magnetic/Conducting Materials Miyasaka, Hitoshi; Motokawa, Natsuko; Matsunaga, Satoshi Journal of the American Chemical Society, Vol. 132, Issue 5 https://doi.org/10.1021/ja909489s	journal	February 2010
A Synthetic Oxygen Atom Transfer Photocycle from a Diruthenium Oxyanion Complex Corcos, Amanda R.; Pap, József S.; Yang, Tzuhsiung Journal of the American Chemical Society, Vol. 138, Issue 31 https://doi.org/10.1021/jacs.6b05942	journal	July 2016
Direct Characterization of a Reactive Lattice-Confined Ru ₂ Nitride by Photocrystallography Das, Anuvab; Reibenspies, Joseph H.; Chen, Yu-Sheng Journal of the American Chemical Society, Vol. 139, Issue 8 https://doi.org/10.1021/jacs.6b13357	journal	February 2017
Magnetic Sponge Behavior via Electronic State Modulations Zhang, Jun; Kosaka, Wataru; Sugimoto, Kunihisa Journal of the American Chemical Society, Vol. 140, Issue 16 https://doi.org/10.1021/jacs.8b02428	journal	April 2018
Measuring and Modulating Substrate Confinement during Nitrogen-Atom Transfer in a Ru ₂ -Based Metal-Organic Framework Wang, Chen-Hao; Gao, Wen-Yang; Powers, David C. Journal of the American Chemical Society, Vol. 141, Issue 49 https://doi.org/10.1021/jacs.9b09620	journal	November 2019
Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods? Roy, Lindsay E.; Jakubikova, Elena; Guthrie, M. Graham The Journal of Physical Chemistry A, Vol. 113, Issue 24 https://doi.org/10.1021/jp811388w	journal	June 2009
A Smooth Solvation Potential Based on the Conductor-Like Screening Model York, Darrin M.; Karplus, Martin The Journal of Physical Chemistry A, Vol. 103, Issue 50 https://doi.org/10.1021/jp992097l	journal	December 1999
Triarylaminium Salt Induced Oxidative Cyclizations of Tertiary Amines. Convenient Access to 2-Substituted Pyrrolidinium Salts Jahn, Ullrich; Aussieker, Susanne Organic Letters, Vol. 1, Issue 6 https://doi.org/10.1021/ol990735c	journal	August 1999
Diruthenium σ-Alkynyl Compounds: A New Class of Conjugated Organometallics Ren, Tong Organometallics, Vol. 24, Issue 21 https://doi.org/10.1021/om050452q	journal	August 2005
New Diruthenium Bis-alkynyl Compounds as Potential Ditopic Linkers Savchenko, Julia; Cao, Zhi; Natoli, Sean N. Organometallics, Vol. 32, Issue 21 https://doi.org/10.1021/om400799c	journal	October 2013
Structural, magnetic and electrical properties of one-dimensional tetraamidatodiruthenium compounds Delgado-Martínez, Patricia; González-Prieto, Rodrigo; Gómez-García, Carlos J. Dalton Trans., Vol. 43, Issue 8 https://doi.org/10.1039/C3DT52727A	journal	January 2014
Anilinopyridinate-supported Ru ₂ ^x+ (x = 5 or 6) paddlewheel complexes with labile axial ligands Corcos, Amanda R.; Berry, John F. Dalton Transactions, Vol. 46, Issue 17 https://doi.org/10.1039/C6DT04328C	journal	January 2017
Diruthenium( ii , iii ) metallodrugs of ibuprofen and naproxen encapsulated in intravenously injectable polymer–lipid nanoparticles exhibit enhanced activity against breast and prostate cancer cells Alves Rico, Samara R.; Abbasi, Azhar Z.; Ribeiro, Geise Nanoscale, Vol. 9, Issue 30 https://doi.org/10.1039/C7NR01582H	journal	January 2017
Towards a new type of heterometallic system based on a paddle-wheel Ru ₂ dimer: first results derived from the use of a high spin diruthenium( iii , iii ) building block Yang, Bing-Bing; Feng, Li-Na; Fan, Xiao-Meng Inorganic Chemistry Frontiers, Vol. 4, Issue 6 https://doi.org/10.1039/C7QI00154A	journal	January 2017
Facile electronic communication between bimetallic termini bridged by elemental carbon chains Ren, Tong; Zou, Gang; Alvarez, Julio C. Chemical Communications, Issue 13 https://doi.org/10.1039/b002777o	journal	January 2000
The first crystal structure of a one-dimensional chain of linked RuIIRuII units Miyasaka, Hitoshi; Clérac, Rodolphe; Campos-Fernández, Cristian S. Journal of the Chemical Society, Dalton Transactions, Issue 6 https://doi.org/10.1039/b007079n	journal	January 2001
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
Redox tuning of the dimolybdenum compounds at the ligand periphery: a direct correlation with the Hammett constant of the substituents Lin, Chun; Protasiewicz, John D.; Smith, Eugene T. Journal of the Chemical Society, Chemical Communications, Issue 22 https://doi.org/10.1039/c39950002257	journal	January 1995
High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory Lima, Frederico A.; Bjornsson, Ragnar; Weyhermüller, Thomas Physical Chemistry Chemical Physics, Vol. 15, Issue 48 https://doi.org/10.1039/c3cp53133c	journal	January 2013
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
Nonvolatile memory based on redox-active ruthenium molecular monolayers Jiang, Kai; Pookpanratana, Sujitra J.; Ren, Tong Applied Physics Letters, Vol. 115, Issue 16 https://doi.org/10.1063/1.5108675	journal	October 2019
Natural widths of atomic K and L levels, K α X‐ray lines and several K L L Auger lines Krause, M. O.; Oliver, J. H. Journal of Physical and Chemical Reference Data, Vol. 8, Issue 2 https://doi.org/10.1063/1.555595	journal	April 1979
Non-volatile memory devices with redox-active diruthenium molecular compound Pookpanratana, S.; Zhu, H.; Bittle, E. G. Journal of Physics: Condensed Matter, Vol. 28, Issue 9 https://doi.org/10.1088/0953-8984/28/9/094009	journal	February 2016
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Density-functional approximation for the correlation energy of the inhomogeneous electron gas Perdew, John P. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.8822	journal	June 1986
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
Pressure-driven high-to-low spin transition in the bimetallic quantum magnet [ Ru 2 ( O 2 CMe ) 4 ] 3 [ Cr ( CN ) 6 ] O'Neal, K. R.; Liu, Z.; Miller, Joel S. Physical Review B, Vol. 90, Issue 10 https://doi.org/10.1103/PhysRevB.90.104301	journal	September 2014
Elimination of the inner-shell lifetime broadening in x-ray-absorption spectroscopy Hämäläinen, K.; Siddons, D. P.; Hastings, J. B. Physical Review Letters, Vol. 67, Issue 20 https://doi.org/10.1103/PhysRevLett.67.2850	journal	November 1991
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
Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M. Journal of Applied Crystallography, Vol. 48, Issue 1 https://doi.org/10.1107/S1600576714022985	journal	January 2015
PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors Spek, Anthony L. Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 9-18 https://doi.org/10.1107/S2053229614024929	journal	January 2015
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform Hanwell, Marcus D.; Curtis, Donald E.; Lonie, David C. Journal of Cheminformatics, Vol. 4, Issue 1 https://doi.org/10.1186/1758-2946-4-17	journal	August 2012
Continuous Spectroscopic and Redox Tuning of Dinuclear Compounds: Chlorotetrakis( μ - N , N ′-diarylformamidinato)diruthenium(II,III) Lin, Chun; Ren, Tong; Valente, Edward J. Chemistry Letters, Vol. 26, Issue 8 https://doi.org/10.1246/cl.1997.753	journal	August 1997

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Journal Article · 2012 · Journal of the American Chemical Society · OSTI ID:1039837

Minasian, Stefan G.; Keith, Jason M.; Batista, Enrique R.; +11 more

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Electrical energy
Ligands
Molecular structure
Oxidation
Redox reactions

CCDC 1871323: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc20t88d The current record is supplemented by this dataset	dataset	January 2022
CCDC 2098290: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc28ffsy The current record is supplemented by this dataset	dataset	January 2022
CCDC 2098291: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc28fftz The current record is supplemented by this dataset	dataset	January 2022
CCDC 2098292: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc28ffv0 The current record is supplemented by this dataset	dataset	January 2022
CCDC 2098293: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc28ffw1 The current record is supplemented by this dataset	dataset	January 2022
CCDC 2098294: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc28ffx2 The current record is supplemented by this dataset	dataset	January 2022
CCDC 2098295: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc28ffy3 The current record is supplemented by this dataset	dataset	January 2022
CCDC 2098296: Experimental Crystal Structure Determination D., Roy, Michael; J., Trenerry, Michael; Biswash, Thakuri, https://doi.org/10.5517/ccdc.csd.cc28ffz4 The current record is supplemented by this dataset	dataset	January 2022

Title: Electronic Structure of Ru26+ Complexes with Electron-Rich Anilinopyridinate Ligands

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Title: Electronic Structure of Ru₂⁶⁺ Complexes with Electron-Rich Anilinopyridinate Ligands