skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis

Authors:
 [1];  [1];  [2];  [3];  [4];  [4];  [1];  [1]
  1. Department of Chemistry, Center for Metals in Biocatalysis, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, United States
  2. Department of Chemistry, Stanford University, Stanford, California 94305, United States
  3. Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, California 94025, United States
  4. Department of Chemistry, Stanford University, Stanford, California 94305, United States, Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, California 94025, United States
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1179305
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Journal Article: Published Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Name: Journal of the American Chemical Society Journal Volume: 136 Journal Issue: 20; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Halvagar, Mohammad Reza, Solntsev, Pavlo V., Lim, Hyeongtaek, Hedman, Britt, Hodgson, Keith O., Solomon, Edward I., Cramer, Christopher J., and Tolman, William B. Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis. United States: N. p., 2014. Web. doi:10.1021/ja503629r.
Halvagar, Mohammad Reza, Solntsev, Pavlo V., Lim, Hyeongtaek, Hedman, Britt, Hodgson, Keith O., Solomon, Edward I., Cramer, Christopher J., & Tolman, William B. Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis. United States. https://doi.org/10.1021/ja503629r
Halvagar, Mohammad Reza, Solntsev, Pavlo V., Lim, Hyeongtaek, Hedman, Britt, Hodgson, Keith O., Solomon, Edward I., Cramer, Christopher J., and Tolman, William B. 2014. "Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis". United States. https://doi.org/10.1021/ja503629r.
@article{osti_1179305,
title = {Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis},
author = {Halvagar, Mohammad Reza and Solntsev, Pavlo V. and Lim, Hyeongtaek and Hedman, Britt and Hodgson, Keith O. and Solomon, Edward I. and Cramer, Christopher J. and Tolman, William B.},
abstractNote = {},
doi = {10.1021/ja503629r},
url = {https://www.osti.gov/biblio/1179305}, journal = {Journal of the American Chemical Society},
issn = {0002-7863},
number = 20,
volume = 136,
place = {United States},
year = {Mon May 12 00:00:00 EDT 2014},
month = {Mon May 12 00:00:00 EDT 2014}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/10.1021/ja503629r

Citation Metrics:
Cited by: 58 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Cu-ZSM-5: A biomimetic inorganic model for methane oxidation
journal, December 2011


Generalized Gradient Approximation Made Simple
journal, October 1996


Magnetostructural Characterization of μ 4 -Oxohexa-μ 2 -chlorotetrakis(imidazole)copper(II)
journal, November 1999


A [Cu 2 O] 2+ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol
journal, October 2009


The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
journal, May 1999


Architecture and active site of particulate methane monooxygenase
journal, June 2012


Practical computation of electronic excitation in solution: vertical excitation model
journal, January 2011


Evidence for Oxygen Binding at the Active Site of Particulate Methane Monooxygenase
journal, April 2012


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
journal, May 2009

  • 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

Access to a Cu II –O–Cu II Motif: Spectroscopic Properties, Solution Structure, and Reactivity
journal, October 2013


Isolation of a 2-Hydroxytetrahydrofuran Complex from Copper-Promoted Hydroxylation of THF
journal, July 2013


M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
journal, December 2011


Controlled Oxidation of Hydrocarbons by the Membrane-Bound Methane Monooxygenase: The Case for a Tricopper Cluster
journal, August 2008


Molecular Cu II -O-Cu II Complexes: Still Waters Run Deep
journal, March 2014


Rapid C–H Bond Activation by a Monocopper(III)–Hydroxide Complex
journal, November 2011


Reactivity of (Dicarboxamide)M II -OH (M = Cu, Ni) Complexes - Reaction with Acetonitrile to Yield M II -Cyanomethides
journal, May 2013


Copper–dioxygen complex mediated C–H bond oxygenation: relevance for particulate methane monooxygenase (pMMO)
journal, February 2009


Structure and Spectroscopy of Copper−Dioxygen Complexes
journal, February 2004


N-Alkylation of 4-nitro-1,2,3-triazole revisited. Detection and characterization of the N3-ethylation product, 1-ethyl-5-nitro-1,2,3-triazole
journal, May 2009


Catalytic Conversion of Methane to Methanol Using Cu-Zeolites
journal, September 2012


Direct methane conversion routes to chemicals and fuels
journal, August 2011


Oxidation of methane by a biological dicopper centre
journal, April 2010


Bis(μ-oxo)dimetal “Diamond” Cores in Copper and Iron Complexes Relevant to Biocatalysis
journal, April 2002


An Anionic, Tetragonal Copper(II) Superoxide Complex
journal, November 2010


Synthesis of Three New Macrocyclic Tetraamide Ligands
journal, June 1999


Chemistry with Methane: Concepts Rather than Recipes
journal, June 2011


Comparison of the Reactivity of Bis(μ-oxo)Cu II Cu III and Cu III Cu III Species to Methane
journal, February 2009


Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory
journal, November 2012