A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure.

No abstract is available for this paper.

• Publication year

  2018

• Venue

  Chemistry

• Publication date

  2018-04-06

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1002/chem.201704651PMID 29149535
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Nitrogen reduction and functionalization by a multimetallic uranium nitride complex

  2017cited by this paper
• Functionalization of N 2 by Mid to Late Transition Metals via N–N Bond Cleavage

  2017cited by this paper
• Direct Transformation of N2 to N-Containing Organic Compounds

  2017cited by this paper
• Molecular Catalysts for N2 Reduction: State of the Art, Mechanism, and Challenges.

  2017cited by this paper
• Dinitrogen Splitting Coupled to Protonation.

  2017cited by this paper
• N2 -to-NH3 Conversion by a triphos-Iron Catalyst and Enhanced Turnover under Photolysis.

  2017cited by this paper
• Excited-State N2 Dissociation Pathway on Fe-Functionalized Au.

  2017cited by this paper
• Nitrogen-Carbon Bond Formation by Reactions of a Titanium-Potassium Dinitrogen Complex with Carbon Dioxide, tert-Butyl Isocyanate, and Phenylallene.

  2017cited by this paper
• Coordination Chemistry Reviews

  2017cited by this paper
• Synthetic Analogues of Nitrogenase Metallocofactors: Challenges and Developments.

  2017cited by this paper
• Photon-Driven Nitrogen Fixation: Current Progress, Thermodynamic Considerations, and Future Outlook

  2017cited by this paper
• Dinitrogen Activation by Dihydrogen and a PNP-Ligated Titanium Complex.

  2017cited by this paper
• Tuning Electronic Structure To Control Manganese Nitride Activation.

  2016cited by this paper
• Conversion of Dinitrogen into Acetonitrile under Ambient Conditions.

  2016cited by this paper
• An Fe-N₂ Complex That Generates Hydrazine and Ammonia via Fe═NNH₂: Demonstrating a Hybrid Distal-to-Alternating Pathway for N₂ Reduction.

  2016cited by this paper
• Insight into the Iron-Molybdenum Cofactor of Nitrogenase from Synthetic Iron Complexes with Sulfur, Carbon, and Hydride Ligands.

  2016cited by this paper
• Grenzen erweitern: Spaltung und Funktionalisierung von N2 jenseits von frühen Übergangsmetallen

  2016cited by this paper
• Nitrogenase – eine Geschichte von Kohlenstoffatomen

  2016cited by this paper
• Expanding Boundaries: N2 Cleavage and Functionalization beyond Early Transition Metals.

  2016cited by this paper
• Nitrogenases-A Tale of Carbon Atom(s).

  2016cited by this paper
• A Terminal Osmium(IV) Nitride: Ammonia Formation and Ambiphilic Reactivity.

  2016cited by this paper
• Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

  2016cited by this paper
• Selective Dinitrogen Conversion to Ammonia Using Water and Visible Light through Plasmon-induced Charge Separation.

  2016cited by this paper
• Principles of Natural Photosynthesis.

  2016cited by this paper
• Photolytic N2 splitting: a road to sustainable NH3 production?

  2015cited by this paper
• A review of the existing and alternative methods for greener nitrogen fixation

  2015cited by this paper
• Photolytische N2-Spaltung: ein Weg zur nachhaltigen NH3-Produktion?†

  2015cited by this paper
• A general method to describe intersystem crossing dynamics in trajectory surface hopping

  2015cited by this paper
• Metal-Mediated Production of Isocyanates, R3 EN=C=O from Dinitrogen, Carbon Dioxide, and R3 ECl.

  2015cited by this paper
• Catalytic reduction of dinitrogen to ammonia by use of molybdenum-nitride complexes bearing a tridentate triphosphine as catalysts.

  2015cited by this paper
• Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme.

  2014cited by this paper
• Reactive Transition Metal Nitride Complexes

  2014cited by this paper
• Dinitrogen splitting and functionalization in the coordination sphere of rhenium.

  2014cited by this paper
• Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage

  2014cited by this paper
• Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.

  2014cited by this paper
• Reactivity of nitrido complexes of ruthenium(VI), osmium(VI), and manganese(V) bearing Schiff base and simple anionic ligands.

  2014cited by this paper
• Cleavage and formation of molecular dinitrogen in a single system assisted by molybdenum complexes bearing ferrocenyldiphosphine.

  2014cited by this paper
• The Haber-Bosch process revisited: on the real structure and stability of "ammonia iron" under working conditions.

  2013cited by this paper
• Recent developments in the homogeneous reduction of dinitrogen by molybdenum and iron.

  2013cited by this paper
• Relaxation and dissociation following photoexcitation of the (μ-N2)[Mo(N[t-Bu]Ar)3]2 dinitrogen cleavage intermediate.

  2013cited by this paper
• Über die Realstruktur von “Ammoniakeisen” und ihre Stabilität während des Haber‐Bosch‐Verfahrens

  2013cited by this paper
• The artificial leaf.

  2012cited by this paper
• Light-driven water oxidation for solar fuels.

  2012cited by this paper
• Assessing metal-metal multiple bonds in Cr-Cr, Mo-Mo, and W-W compounds and a hypothetical U-U compound: a quantum chemical study comparing DFT and multireference methods.

  2012cited by this paper
• The ORCA program system

  2012cited by this paper
• Effect of the damping function in dispersion corrected density functional theory

  2011cited by this paper
• SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings.

  2011cited by this paper
• Photolyse von [(NH3)5Os(μ‐N2)Os(NH3)5]5+ in wässriger Lösung – Spaltung von N2 durch eine intramolekulare Photoredoxreaktion

  2010cited by this paper
• Photolysis of aqueous [(NH3)5Os(mu-N2)Os(NH3)5]5+: cleavage of dinitrogen by an intramolecular photoredox reaction.

  2010cited by this paper
• Iron–dinitrogen coordination chemistry: Dinitrogen activation and reactivity

  2010cited by this paper
• Metal-dioxygen and metal-dinitrogen complexes: where are the electrons?

  2010cited by this paper
• A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

  2010cited by this paper
• Density fitting with auxiliary basis sets from Cholesky decompositions

  2009cited by this paper
• Dinitrogen activation by Fryzuk's [Nb(P(2)N(2))] complex and comparison with the Laplaza-Cummins [Mo{N(R)Ar}(3)] and Schrock [Mo(N(3)N)] systems.

  2009cited by this paper
• All-Electron Scalar Relativistic Basis Sets for the Lanthanides.

  2009cited by this paper
• Principles, efficiency, and blueprint character of solar-energy conversion in photosynthetic water oxidation.

  2009cited by this paper
• Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh).

  2008cited by this paper
• Probing the localized-to-delocalized transition

  2008cited by this paper
• Accurate ab initio density fitting for multiconfigurational self-consistent field methods.

  2008cited by this paper
• Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium(II/III) and osmium(II/III) complexes.

  2008cited by this paper
• Shining light on dinitrogen cleavage: structural features, redox chemistry, and photochemistry of the key intermediate bridging dinitrogen complex.

  2008cited by this paper
• All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.

  2008cited by this paper
• A highly effective cobalt catalyst for olefin aziridination with azides: hydrogen bonding guided catalyst design.

  2008cited by this paper
• Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution.

  2007cited by this paper
• Reaching the maximum multiplicity of the covalent chemical bond.

  2007cited by this paper
• Accurate Coulomb-fitting basis sets for H to Rn.

  2006cited by this paper
• Advanced Synthesis & Catalysis

  2006cited by this paper
• A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry.

  2006cited by this paper
• Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

  2005cited by this paper
• Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods.

  2005cited by this paper
• Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes.

  2005cited by this paper
• Catalytic reduction of dinitrogen to ammonia at a single molybdenum center

  2005cited by this paper
• New relativistic ANO basis sets for transition metal atoms.

  2005cited by this paper
• A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes.

  2004cited by this paper
• Catalytic synthesis of ammonia-a "never-ending story"?

  2003cited by this paper
• Reduced scaling in electronic structure calculations using Cholesky decompositions

  2003cited by this paper
• Catalytic Reduction of Dinitrogen to Ammonia at a Single Molybdenum Center

  2003cited by this paper
• Katalytische Ammoniaksynthese - eine "unendliche Geschichte"?

  2003cited by this paper
• Activation of Molecular Nitrogen: Coordination, Cleavage and Functionalization of N2 Mediated by Metal Complexes

  2003cited by this paper
• The restricted active space (RAS) state interaction approach with spin-orbit coupling

  2002cited by this paper
• Photofixierung von Stickstoff an nanostrukturierten Eisentitanatfilmen

  2001cited by this paper
• Nitrogen Photofixation at Nanostructured Iron Titanate Films.

  2001cited by this paper
• Photochemical Activation of the N≡N Bond in a Dimolybdenum-Dinitrogen Complex: Formation of a Molybdenum Nitride.

  2001cited by this paper
• Nitridomanganese(V) Complexes: Design, Preparation, and Use as Nitrogen Atom-Transfer Reagents

  1997cited by this paper
• Localization in trans,trans-[(tpy)(Cl)(2)Os(III)(N(2))Os(II)(Cl)(2)(tpy)](+) (tpy = 2,2':6',2"-Terpyridine).

  1997cited by this paper
• Density Functional Study of N2 Activation by Molybdenum(III) Complexes. Unusually Strong Relativistic Effects in 4d Metal Compounds

  1997cited by this paper
• The zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules.

  1996cited by this paper
• Dinitrogen Cleavage by a Three-Coordinate Molybdenum(III) Complex

  1995cited by this paper
• Relativistic total energy using regular approximations

  1994cited by this paper
• COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

  1993cited by this paper
• Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

  1993cited by this paper
• Second-order perturbation theory with a CASSCF reference function

  1990cited by this paper
• Revision of the Douglas-Kroll transformation.

  1989cited by this paper
• Model reactions for nitrogen fixation. Photo-induced formation and X-ray crystal structure of [Os2(NH3)8(MeCN)2(N2)]5+ from [OsVI(NH3)4N]3+

  1989cited by this paper
• Density-functional exchange-energy approximation with correct asymptotic behavior.

  1988cited by this paper
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas.

  1986cited by this paper
• Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators.

  1986cited by this paper
• Absorption and MCD spectral studies of the decaammine(.mu.-dinitrogen-N,N')diosmium(5+) mixed-valence ion

  1985cited by this paper
• Decaammine(.mu.-dinitrogen-N,N')diosmium(III): synthesis, characterization, reactivity, and spectral properties

  1985cited by this paper
• Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations.

  1985cited by this paper

• Severely Bent Dinitrogen Bridging in Highly Preorganized Dinuclear Cobalt Complexes Featuring an Intricate Electronic Structure

  2025cites this paper
• Isocyanide Ligation Enables Electrochemical Ammonia Formation in a Synthetic Cycle for N2 Fixation.

  2024cites this paper
• Revisiting the electronic structure of N2-bound cAAC-borylene at the CASSCF level: a detailed bonding picture of borylene-N2 interaction.

  2023cites this paper
• μ2-η1:η1-N2 Bridged Bimetallic Dinitrogen Complexes: Geometry of the First Excited State in Connection to N2 π-Photoactivation.

  2023cites this paper
• Nitrogen Fixation via Splitting into Nitrido Complexes.

  2021cites this paper
• Stickstoff aktivieren mit Licht

  2021cites this paper
• Cyanate Formation via Photolytic Splitting of Dinitrogen

  2021cites this paper
• Multi‐Tier Electronic Structure Analysis of Sita's Mo and W Complexes Capable of Thermal or Photochemical N 2 Splitting

  2020cites this paper
• Dinitrogen Coupling to a Terpyridine-Molybdenum Chromophore Is Switched on by Fermi Resonance

  2019cites this paper
• Electrochemical N2 splitting at well-defined metal complexes

  2019cites this paper
• Steric Switching From Photochemical to Thermal N2 Splitting: A Computational Analysis of the Isomerization Reaction {(Cp*)(Am)Mo}2(μ-η1:η1-N2) → {(Cp*)(Am)Mo}2(μ-N)2

  2019cites this paper
• Mechanism of Chemical and Electrochemical N2 Splitting by a Rhenium Pincer Complex

  2018cites this paper
• Dinitrogen photoactivation: status quo and future perspectives.

  2018cites this paper