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Title: Multiconfigurational Electronic Structure of Nickel Cross-Coupling Catalysts Revealed by X-ray Absorption Spectroscopy

Journal Article · · Journal of Physical Chemistry Letters
 [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2];  [2]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Stanford PULSE Institute, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, California 94025, United States
  2. Division of Chemistry and Chemical Engineering, Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, United States
  3. Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, 2575 Sand Hill Road, MS103, Menlo Park, California 94025, United States

Not Available

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; AC02-76SF00515; SC0019370
OSTI ID:
2483367
Journal Information:
Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 1 Vol. 16; ISSN 1948-7185
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (56)

σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal Ni IV journal July 2019
Addressing Challenges in Palladium-Catalyzed Cross-Coupling Reactions Through Ligand Design journal July 2012
Investigation of the Ligand Exchange Behavior of Square-Planar Nickel(II) Complexes by X-ray Absorption Spectroscopy and X-ray Diffraction journal March 2003
The Shrinking World of Innocent Ligands: Conventionaland Non-Conventional Redox-Active Ligands journal January 2012
Ligand Field and Molecular Orbital Theories of Transition Metal X-ray Absorption Edge Transitions book January 2011
Strong metal-to-ligand charge transfer bands in Ni 2p photoabsorption of K2Ni(CN)4·H2O journal March 1998
Ni 2p–3d photoabsorption and strong charge transfer satellites in divalent Ni complexes with molecular ligands. Evaluation of π-back donation based on the density functional theory approach journal September 1999
Non-innocent ligands in bioinorganic chemistry—An overview journal July 2010
K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites journal August 2017
Electronic structure of Ni(II) porphyrins and phthalocyanine studied by soft X-ray absorption spectroscopy journal February 2007
Metal-to-ligand charge transfer in polarized metal L-edge X-ray absorption of Ni and Cu complexes journal May 2004
2p x-ray absorption spectroscopy of 3d transition metal systems journal May 2021
Investigation of the photoinduced axial ligation process in the excited state of nickel(II) phthalocyanine journal March 2019
Metallaphotoredox: The Merger of Photoredox and Transition Metal Catalysis journal November 2021
From Widely Accepted Concepts in Coordination Chemistry to Inverted Ligand Fields journal June 2016
[(MeCN)Ni(CF 3 ) 3 ] and [Ni(CF 3 ) 4 ] 2– : Foundations toward the Development of Trifluoromethylations at Unsupported Nickel journal June 2020
Photogenerated Ni(I)–Bipyridine Halide Complexes: Structure–Function Relationships for Competitive C(sp2)–Cl Oxidative Addition and Dimerization Reactivity Pathways journal June 2023
Probing the Electron Accepting Orbitals of Ni-Centered Hydrogen Evolution Catalysts with Noninnocent Ligands by Ni L-Edge and S K-Edge X-ray Absorption journal October 2018
Electronic Structure of Aqueous [Co(bpy)3]2+/3+ Electron Mediators journal April 2019
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study journal June 2024
Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis journal November 2020
Excited-State Identification of a Nickel-Bipyridine Photocatalyst by Time-Resolved X-ray Absorption Spectroscopy journal May 2024
Mechanisms of Photoredox Catalysis Featuring Nickel–Bipyridine Complexes journal May 2024
X-ray spectroscopic studies of nickel complexes, with application to the structure of nickel sites in hydrogenases journal March 1991
Redox Trends in Terpyridine Nickel Complexes journal September 2011
Halide LigandsMore Than Just σ-Donors? A Structural and Spectroscopic Study of Homologous Organonickel Complexes journal December 2008
Nickel L-Edge Soft X-ray Spectroscopy of Nickel−Iron Hydrogenases and Model CompoundsEvidence for High-Spin Nickel(II) in the Active Enzyme journal November 2000
The Myth of Nickel(III) and Nickel(IV) in Planar Complexes 1 journal July 1965
Fe L-Edge XAS Studies of K 4 [Fe(CN) 6 ] and K 3 [Fe(CN) 6 ]:  A Direct Probe of Back-Bonding journal August 2006
Mechanistic Analysis of Metallaphotoredox C–N Coupling: Photocatalysis Initiates and Perpetuates Ni(I)/Ni(III) Coupling Activity journal August 2020
Elucidating the Mechanism of Excited-State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts journal March 2022
Kinetics of a Ni/Ir-Photocatalyzed Coupling of ArBr with RBr: Intermediacy of ArNiII(L)Br and Rate/Selectivity Factors journal August 2022
Ligand Redox Activity of Organonickel Radical Complexes Governed by the Geometry journal September 2023
Mechanism of Ni-Catalyzed Photochemical Halogen Atom-Mediated C(sp3)–H Arylation journal May 2024
Ultrafast Photophysics of Ni(I)–Bipyridine Halide Complexes: Spanning the Marcus Normal and Inverted Regimes journal May 2024
Direct C(sp 3 )–H Cross Coupling Enabled by Catalytic Generation of Chlorine Radicals journal September 2016
Long-Lived Charge-Transfer States of Nickel(II) Aryl Halide Complexes Facilitate Bimolecular Photoinduced Electron Transfer journal February 2018
Photoactive Complexes with Earth-Abundant Metals journal September 2018
The Myth of d 8 Copper(III) journal October 2019
Nickel Oxidation States and Spin States of Bioinorganic Complexes from Nickel L-edge X-ray Absorption and Resonant Inelastic X-ray Scattering journal November 2013
Integrated X-ray L Absorption Spectra. Counting Holes in Ni Complexes journal October 1998
Nickel L-edge and K-edge X-ray absorption spectroscopy of non-innocent Ni[S 2 C 2 (CF 3 ) 2 ] 2 n series (n = −2, −1, 0): direct probe of nickel fractional oxidation state changes journal January 2014
Generalization of the Tolman electronic parameter: the metal–ligand electronic parameter and the intrinsic strength of the metal–ligand bond journal January 2017
Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering journal January 2021
Scrutinizing formally NiIVcenters through the lenses of core spectroscopy, molecular orbital theory, and valence bond theory journal January 2023
On the accuracy of density functional theory in transition metal chemistry journal January 2006
Synthesis, structure, spectroscopy and redox chemistry of square-planar nickel(ii) complexes with tetradentate o-phenylenedioxamidates and related ligands journal January 2005
Quanty for core level spectroscopy - excitons, resonances and band excitations in time and frequency domain journal May 2016
Multiplet ligand-field theory using Wannier orbitals journal April 2012
Efficient real-frequency solver for dynamical mean-field theory journal August 2014
Single-electron transmetalation in organoboron cross-coupling by photoredox/nickel dual catalysis journal June 2014
Merging photoredox with nickel catalysis: Coupling of  -carboxyl sp3-carbons with aryl halides journal June 2014
Photosensitized, energy transfer-mediated organometallic catalysis through electronically excited nickel(II) journal January 2017
Atomic structure of nickel phthalocyanine probed by X-ray absorption spectroscopy and density functional simulations journal March 2013
Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean-field theory journal December 2014
Exploring Mechanisms in Ni Terpyridine Catalyzed C–C Cross-Coupling Reactions—A Review journal January 2018

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