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

Title: Density Functional Theory Study of Oxygen-Atom Insertion into Metal-Methyl Bonds of Iron(II), Ruthenium(II), and Osmium(II) Complexes: Study of Metal-Mediated C-O Bond Formation

Journal Article · · Inorg. Chem.
DOI:https://doi.org/10.1021/ic402759w· OSTI ID:1161340
; ; ;

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Catalytic Hydrocarbon Functionalization (CCHF)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001298
OSTI ID:
1161340
Journal Information:
Inorg. Chem., Vol. 53; Related Information: CCHF partners with University of Virginia (lead); Brigham Young University; California Institute of Technology; Colorado School of Mines; University of Maryland; University of North Carolina, Chapel Hill; University of North Texas; Princeton University; The Scripps Research Institute; Yale University
Country of Publication:
United States
Language:
English

References (65)

Hydrocarbon Chemistry book January 2003
Selective alkane oxidation: hot and cold approaches to a hot problem journal September 2004
Perspectives on some challenges and approaches for developing the next generation of selective, low temperature, oxidation catalysts for alkane hydroxylation based on the CH activation reaction journal September 2004
A Fifteen Year Record of Global Natural Gas Flaring Derived from Satellite Data journal August 2009
Selective Intermolecular Carbon-Hydrogen Bond Activation by Synthetic Metal Complexes in Homogeneous Solution journal March 1995
DFT modeling of a methane-to-methanol catalytic cycle via Group 6 organometallics: The role of metal in determining the mode of C–H activation journal January 2012
Catalytic Oxy-Functionalization of Methane and Other Hydrocarbons: Fundamental Advancements and New Strategies journal December 2010
Short history and present trends of Fischer–Tropsch synthesis journal October 1999
Homogeneous Oxidation of Alkanes by Electrophilic Late Transition Metals journal September 1998
Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons journal May 2006
Bond Dissociation Energies of Organic Molecules journal April 2003
Tertiary phosphine complexes of the f-block metals. Crystal structure of Yb[N(SiMe3)2]2[Me2PCH2CH2PMe2]: evidence for a ytterbium-.gamma.-carbon interaction journal June 1982
Activation of Alkanes with Organotransition Metal Complexes journal March 1984
Mechanism of arene carbon-hydrogen bond activation by (C5Me5)Rh(PMe3)(H)Ph. Evidence for arene precoordination journal July 1982
Intra- and intermolecular activation of carbon-hydrogen bonds in a tetrakis(trimethylphosphine)osmium(II) system journal March 1986
Reversible metalation of alkyl and aryl groups by a coordinately unsaturated iron complex journal April 1986
Organometallic alkane CH activation journal November 2004
Platinum Catalysts for the High-Yield Oxidation of Methane to a Methanol Derivative journal April 1998
Activation of C−H Bonds by Metal Complexes journal December 1997
Selective Oxidation of Methane to Methanol Catalyzed, with CH Activation, by Homogeneous, Cationic Gold journal September 2004
The counterion influence on the CH-activation of methane by palladium(II) biscarbene complexes – structures, reactivity and DFT calculations journal April 2004
Activation of Methane and Ethane and Their Selective Oxidation to the Alcohols in Protic Media journal February 1994
Low-temperature, palladium(II)-catalyzed, solution-phase oxidation of methane to methanol derivative journal January 1991
Solid Catalysts for the Selective Low-Temperature Oxidation of Methane to Methanol journal September 2009
Unusually Mild and Selective Hydrocarbon C-H Bond Activation with Positively Charged Iridium(III) Complexes journal December 1995
Activation of carbon-hydrogen bonds in saturated hydrocarbons on photolysis of (.eta.5-C5Me5)(PMe3)IrH2. Relative rates of reaction of the intermediate with different types of carbon-hydrogen bonds and functionalization of the metal-bound alkyl groups journal June 1983
Facile intermolecular activation of carbon-hydrogen bonds in methane and other hydrocarbons and silicon-hydrogen bonds in silanes with the iridium(III) complex Cp*(PMe3)Ir(CH3)(OTf) journal November 1993
Selective carbon-carbon bond formation via transition metal catalysis. 31. Controlled carbometalation. 15. Zirconium-promoted carbozincation of alkynes journal April 1983
Understanding and exploiting C–H bond activation journal May 2002
CH Bond Activation by Rhodium(I) Hydroxide and Phenoxide Complexes journal June 2007
Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway journal February 2013
Combined Experimental and Computational Studies on the Nature of Aromatic C−H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies journal November 2007
Non-redox Oxy-Insertion via Organometallic Baeyer–Villiger Transformations: A Computational Hammett Study of Platinum(II) Complexes journal July 2011
Oxygen-atom transfer from nitrous oxide to a nickel metallacycle. Synthesis, structure, and reactions of [cyclic] (2,2'-bipyridine)Ni(OCH2CH2CH2CH2) journal March 1993
Mechanistic Study of Oxy Insertion into Nickel–Carbon Bonds with Nitrous Oxide journal July 2012
Reactivity of Ruthenium(II) and Copper(I) Complexes that Possess Anionic Heteroatomic Ligands: Synthetic Exploitation of Nucleophilicity and Basicity of Amido, Hydroxo, Alkoxo, and Aryloxo Ligands for the Activation of Substrates that Possess Polar Bonds as well as Nonpolar C–H and H–H Bonds journal March 2007
Oxygen-atom transfer from nitrous oxide (NNO) to nickel alkyls. Syntheses and reactions of nickel(II) alkoxides journal January 1995
Oxidations of Cyclic β-Diketones Catalyzed by Methylrhenium Trioxide journal January 1996
Oxidations of ER3 (E = P, As, or Sb) by Hydrogen Peroxide: Methylrhenium Trioxide as Catalyst journal January 1995
Functionalization of Rhenium Aryl Bonds by O-Atom Transfer journal April 2011
Methylrhenium Trioxide Revisited:  Mechanisms for Nonredox Oxygen Insertion in an M−CH 3 Bond journal December 2007
Variable Pathways for Oxygen Atom Insertion into Metal–Carbon Bonds: The Case of Cp*W(O) 2 (CH 2 SiMe 3 ) journal December 2012
Carbon–Oxygen Bond Formation via Organometallic Baeyer–Villiger Transformations: A Computational Study on the Impact of Metal Identity journal January 2012
Phenyl-to-Oxo Migration in an Electrophilic Rhenium(VII) Dioxo Complex journal January 1996
C–H Activation by Multiply Bonded Complexes with Potentially Noninnocent Ligands: A Computational Study journal July 2013
On the Mechanism of C−H Bond Activation in the Photochemical Arylation of Rhenium(V) Oxo Iodide Complexes journal July 1998
Flavin-Catalyzed Insertion of Oxygen into Rhenium–Methyl Bonds journal July 2012
Activation of carbon–hydrogen bonds and dihydrogen by 1,2-CH-addition across metal–heteroatom bonds journal January 2013
Deactivation of Methylrhenium Trioxide−Peroxide Catalysts by Diverse and Competing Pathways journal January 1996
Facile Functionalization of a Metal Carbon Bond by O-Atom Transfer journal July 2006
Dioxygen-derived peroxo-alkyl complexes of permethyltantalocene. Structural characterization of (.eta.5-C5Me5)2Ta(.eta.2-O2)(CH2C6H5) and acid-catalyzed rearrangement to oxo-alkoxide derivatives journal November 1988
Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges journal November 2002
Insertion reactions of a two-coordinate iron diaryl with dioxygen and carbon monoxide journal January 2009
100 Years of Baeyer–Villiger Oxidations journal April 1999
Formation of Rhenium Phenoxides from Arenes Via C-H Activation and Aryl-to-Oxo Migration journal March 1994
Photochemical Metal-to-Oxo Migrations of Aryl and Alkyl Ligands journal June 1995
A first example of the faster migration of phenyl over methyl: kinetics of the reaction of triphenylphosphine with organo-carbonyl-iodo-rhodium(III) complexes journal January 1988
Pt II and Rh III Hydrocarbyl Complexes Bearing Coordinated Oxygen Atom Delivery Reagents journal July 2013
Rapid Catalytic Oxygenation of Hydrocarbons by Ruthenium Pentafluorophenylporphyrin Complexes:  Evidence for the Involvement of a Ru(III) Intermediate journal January 1996
Molecular probes of the mechanism of cytochrome P450. Oxygen traps a substrate radical intermediate journal March 2011
High-valent iron in chemical and biological oxidations journal April 2006
Ligand Lone-Pair Influence on Hydrocarbon C−H Activation: A Computational Perspective △ journal December 2010
Computational Investigation of the Mechanism for the Activation of CO by Oxorhenium Complexes journal May 2012
A thermodynamic scale for oxygen atom transfer reactions journal March 1993
Oxygen-Atom Transfer from Nitrous Oxide to an Organonickel(II) Phosphine Complex. Syntheses and Reactions of New Nickel(II) Aryloxides and the Crystal Structure of [cyclic] (Me2PCH2CH2PMe2)Ni(O-o-C6H4CMe2CH2) journal January 1995

Cited By (1)

Mild oxidation of methane to methanol or acetic acid on supported isolated rhodium catalysts journal November 2017

Similar Records

Density Functional Theory Study of Oxygen-Atom Insertion into Metal–Methyl Bonds of Iron(II), Ruthenium(II), and Osmium(II) Complexes: Study of Metal-Mediated C–O Bond Formation
Journal Article · Wed Feb 26 00:00:00 EST 2014 · Inorganic Chemistry · OSTI ID:1161340
+1 more
Density Functional Theory Study of Oxygen-Atom Insertion into Metal–Methyl Bonds of Iron(II), Ruthenium(II), and Osmium(II) Complexes: Study of Metal-Mediated C–O Bond Formation
Journal Article · Wed Feb 26 00:00:00 EST 2014 · Inorganic Chemistry · OSTI ID:1161340
+1 more
Oxygen Atom Insertion into Iron(II) Phenyl and Methyl Bonds: A Key Step for Catalytic Hydrocarbon Functionalization
Journal Article · Mon Oct 13 00:00:00 EDT 2014 · Organometallics · OSTI ID:1161340
+3 more

Related Subjects

catalysis (homogeneous)
catalysis (heterogeneous)
bio-inspired
hydrogen and fuel cells
materials and chemistry by design
synthesis (novel materials)