Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Enhanced Understanding of Structure–Function Relationships for Oxomanganese(IV) Complexes

Journal Article · · Inorganic Chemistry
 [1];  [2];  [2];  [3];  [2];  [2];  [2];  [3];  [2]
  1. The University of Kansas, Department of Chemistry and Center for Environmentally Beneficial Catalysis, 1567 Irving Hill Road, Lawrence, Kansas 66045, United States; OSTI
  2. The University of Kansas, Department of Chemistry and Center for Environmentally Beneficial Catalysis, 1567 Irving Hill Road, Lawrence, Kansas 66045, United States
  3. Lund University, Chemical Physics, Department of Chemistry, P.O. Box 124, SE-221 00 Lund, Sweden
Not provided.
Research Organization:
Univ. of Kansas, Lawrence, KS (United States); Stanford Univ., CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0016359; AC02-76SF00515
OSTI ID:
2422505
Journal Information:
Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 45 Vol. 62; ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (72)

Why metal–oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C–H bond strengths. A computational study journal January 2016
Accurate Coulomb-fitting basis sets for H to Rn journal January 2006
Facile routes to manganese(II) triflate complexes journal May 2011
Experimental and Multireference ab Initio Investigations of Hydrogen-Atom-Transfer Reactivity of a Mononuclear Mn IV -oxo Complex journal October 2019
Targeting of High-Valent Iron-TAML Activators at Hydrocarbons and Beyond journal March 2017
Redox Reactivity of a Mononuclear Manganese-Oxo Complex Binding Calcium Ion and Other Redox-Inactive Metal Ions journal December 2018
Biomimetic metal-oxidant adducts as active oxidants in oxidation reactions journal May 2021
Hydrogen-atom and oxygen-atom transfer reactivities of iron(iv)-oxo complexes of quinoline-substituted pentadentate ligands journal January 2022
Relationship between Hydrogen-Atom Transfer Driving Force and Reaction Rates for an Oxomanganese(IV) Adduct journal June 2018
Mechanistic dichotomies in redox reactions of mononuclear metal–oxygen intermediates journal January 2020
Perturbing the Copper(III)–Hydroxide Unit through Ligand Structural Variation journal December 2015
Equatorial Ligand Perturbations Influence the Reactivity of Manganese(IV)-Oxo Complexes journal March 2017
C−H Bond Cleavage with Reductants: Re-Investigating the Reactivity of Monomeric Mn III/IV −Oxo Complexes and the Role of Oxo Ligand Basicity journal March 2009
Distinct Reactivity Differences of Metal Oxo and Its Corresponding Hydroxo Moieties in Oxidations: Implications from a Manganese(IV) Complex Having Dihydroxide Ligand journal June 2011
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity journal November 2016
Spectroscopic properties and reactivity of a mononuclear oxomanganese(iv) complex journal January 2013
Crystallographic Evidence for a Sterically Induced Ferryl Tilt in a Non-Heme Oxoiron(IV) Complex that Makes it a Better Oxidant journal June 2018
Lessons from Nature: A Bio-Inspired Approach to Molecular Design journal June 2015
Fityk : a general-purpose peak fitting program journal September 2010
Interplay Between Steric and Electronic Effects: A Joint Spectroscopy and Computational Study of Nonheme Iron(IV)‐Oxo Complexes journal March 2019
Ligand Influence on Structural Properties and Reactivity of Bis(μ-oxo)dimanganese(III,IV) Species and Comparison of Reactivity with Terminal Mn IV -oxo Complexes journal December 2018
Structural Characterization of a Series of N5‐Ligated Mn IV ‐Oxo Species journal September 2019
Using nature’s blueprint to expand catalysis with Earth-abundant metals journal August 2020
Structure and Reactivity of (μ-Oxo)dimanganese(III,III) and Mononuclear Hydroxomanganese(III) Adducts Supported by Derivatives of an Amide-Containing Pentadentate Ligand journal December 2018
Mn IV -Oxo complex of a bis(benzimidazolyl)-containing N5 ligand reveals different reactivity trends for Mn IV -oxo than Fe IV -oxo species journal January 2019
Enhanced Redox Reactivity of a Nonheme Iron(V)–Oxo Complex Binding Proton journal August 2020
Characterization of Monomeric Mn II/III/IV –Hydroxo Complexes from X- and Q-Band Dual Mode Electron Paramagnetic Resonance (EPR) Spectroscopy journal October 2013
Heme and Nonheme High-Valent Iron and Manganese Oxo Cores in Biological and Abiological Oxidation Reactions journal December 2018
Artificial nonheme iron and manganese oxygenases for enantioselective olefin epoxidation and alkane hydroxylation reactions journal October 2020
Concerted proton–electron transfer reactions of manganese–hydroxo and manganese–oxo complexes journal January 2020
Manganese–Oxygen Intermediates in O–O Bond Activation and Hydrogen-Atom Transfer Reactions journal October 2017
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
C−H Bond Activations by Metal Oxo Compounds journal February 2010
A high-potential mononuclear manganese(IV) complex. Synthesis, structure, and properties, including EPR spectroscopy and electrochemistry, of [Mn(HB(3,5-Me2pz)3)2] (ClO4)2 (pz = pyrazolyl) journal October 1989
A nonheme manganese( iv )–oxo species generated in photocatalytic reaction using water as an oxygen source journal January 2015
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT journal June 2005
Statistical analysis of C–H activation by oxo complexes supports diverse thermodynamic control over reactivity journal January 2021
X-Band Electron Paramagnetic Resonance Comparison of Mononuclear Mn IV -oxo and Mn IV -hydroxo Complexes and Quantum Chemical Investigation of Mn IV Zero-Field Splitting journal March 2016
Towards the online computer-aided design of catalytic pockets journal September 2019
Differences in chemoselectivity in olefin oxidation by a series of non-porphyrin manganese(iv)-oxo complexes journal January 2022
Kinetics of hydrogen abstraction by active metal hydroxo and oxo intermediates: revealing their unexpected similarities in the transition state journal January 2012
Water as an Oxygen Source: Synthesis, Characterization, and Reactivity Studies of a Mononuclear Nonheme Manganese(IV) Oxo Complex journal September 2010
High-spin Mn–oxo complexes and their relevance to the oxygen-evolving complex within photosystem II journal April 2015
Bioinspired oxidations of aliphatic C–H groups with H2O2 in the presence of manganese complexes journal September 2015
Role of metal–oxo complexes in the cleavage of C–H bonds journal January 2011
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Evidence for a Precursor Complex in CH Hydrogen Atom Transfer Reactions Mediated by a Manganese(IV) Oxo Complex journal April 2011
Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles journal April 2014
A Mononuclear Nonheme Iron(IV)-Oxo Complex of a Substituted N4Py Ligand: Effect of Ligand Field on Oxygen Atom Transfer and C–H Bond Cleavage Reactivity journal January 2019
Multifrequency high-field EPR investigation of a mononuclear manganese(iv) complex journal January 2009
A Highly Reactive Mononuclear Non-Heme Manganese(IV)–Oxo Complex That Can Activate the Strong C–H Bonds of Alkanes journal December 2011
Experimental Evidence for p K a -Driven Asynchronicity in C–H Activation by a Terminal Co(III)–Oxo Complex journal February 2019
Theoretical Investigations into C–H Bond Activation Reaction by Nonheme Mn IV O Complexes: Multistate Reactivity with No Oxygen Rebound journal September 2012
Models for Nonheme Iron Intermediates:  Structural Basis for Tuning the Spin States of Fe(TPA) Complexes journal May 1997
Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity journal September 2018
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n
journal May 2009
Catalytic and regiospecific extradiol cleavage of catechol by a biomimetic iron complex journal January 2013
Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications journal December 2010
Structure and Chemistry of Cytochrome P450 journal June 2005
Metallocyclic palladium(II) complexes possessing six- and seven-membered rings: synthesis and structural characteristics journal February 1986
How Does Tunneling Contribute to Counterintuitive H-Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes? journal January 2015
Software update: the ORCA program system, version 4.0: Software update journal July 2017
Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme MnIV/IIIO complexes: how important is the oxo ligand basicity in the C–H activation step? journal January 2013
Mononuclear nonheme iron( iv )–oxo and manganese( iv )–oxo complexes in oxidation reactions: experimental results prove theoretical prediction journal January 2015
Thermodynamic basicity vs. kinetic basicity of diazoles (imidazoles and pyrazoles) journal January 1991
Mechanistic insight into oxygen atom transfer reactions by mononuclear manganese( iv )–oxo adducts journal January 2021
Mn K-Edge X-ray Absorption Studies of Oxo- and Hydroxo-manganese(IV) Complexes: Experimental and Theoretical Insights into Pre-Edge Properties journal May 2014
Hydrogen-Atom Abstraction Reactions by Manganese(V)- and Manganese(IV)-Oxo Porphyrin Complexes in Aqueous Solution journal October 2009
Samb V ca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands journal May 2009
Preparation and Properties of a Monomeric Mn IV −Oxo Complex journal July 2006

Similar Records

Related Subjects