Computational Hammett analysis of redox based oxy-insertion by Pt( ii ) complexes

doi:10.1039/c2dt31983g

Title: Computational Hammett analysis of redox based oxy-insertion by Pt( ii ) complexes

Authors:: Figg, Travis M.; Cundari, Thomas R.

Publication Date:: 2013-01-01

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Center for Catalytic Hydrocarbon Functionalization (CCHF)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI Identifier:: 1381609

DOE Contract Number:: SC0001298

Resource Type:: Journal Article

Journal Name:: Dalton Transactions

Additional Journal Information:: Journal Volume: 42; Journal Issue: 12; 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; Journal ID: ISSN 1477-9226

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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

Citation Formats


                    Figg, Travis M., and Cundari, Thomas R. Computational Hammett analysis of redox based oxy-insertion by Pt( ii ) complexes.  United States: N. p., 2013. 
        Web.  doi:10.1039/c2dt31983g.

Copy to clipboard


                    Figg, Travis M., & Cundari, Thomas R. Computational Hammett analysis of redox based oxy-insertion by Pt( ii ) complexes.  United States.  doi:10.1039/c2dt31983g.

Copy to clipboard


                    Figg, Travis M., and Cundari, Thomas R. Tue .  
        "Computational Hammett analysis of redox based oxy-insertion by Pt( ii ) complexes".  United States.  doi:10.1039/c2dt31983g.

Copy to clipboard


                    
@article{osti_1381609,

  title        = {Computational Hammett analysis of redox based oxy-insertion by Pt( ii ) complexes},

  author       = {Figg, Travis M. and Cundari, Thomas R.},

  abstractNote = {},

  doi          = {10.1039/c2dt31983g},

  journal      = {Dalton Transactions},

  issn         = {1477-9226},

  number       = 12,

  volume       = 42,

  place        = {United States},

  year         = {2013},

  month        = {1}

}

Copy to clipboard

Journal Article:

DOI: 10.1039/c2dt31983g

Other availability

Find in Google Scholar

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
DOI: 10.1063/1.464913

Oxygenation of cyclopalladated N,N-dimethylbenzylamine complexes by inorganic and organic peroxides: oxygen insertion into the palladium-carbon bond
journal, November 1993

Alsters, Paul L.; Teunissen, Herman T.; Boersma, Jaap
Organometallics, Vol. 12, Issue 11
DOI: 10.1021/om00035a068

A survey of Hammett substituent constants and resonance and field parameters
journal, March 1991

Hansch, Corwin.; Leo, A.; Taft, R. W.
Chemical Reviews, Vol. 91, Issue 2
DOI: 10.1021/cr00002a004

Catalytic Oxy-Functionalization of Methane and Other Hydrocarbons: Fundamental Advancements and New Strategies
journal, December 2010

Webb, Joanna R.; Bolaño, Tamara; Gunnoe, T. Brent
ChemSusChem, Vol. 4, Issue 1
DOI: 10.1002/cssc.201000319

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms
journal, December 1984

Stevens, Walter J.; Basch, Harold; Krauss, Morris
The Journal of Chemical Physics, Vol. 81, Issue 12
DOI: 10.1063/1.447604

Mechanism of Palladium−Carbon Bond Oxidation: Dramatic Solvent Effect
journal, February 1999

Kamaraj, Kaliappan; Bandyopadhyay, Debkumar
Organometallics, Vol. 18, Issue 3
DOI: 10.1021/om980731w

Evidence for a terminal Pt(iv)-oxo complex exhibiting diverse reactivity
journal, October 2008

Poverenov, Elena; Efremenko, Irena; Frenkel, Anatoly I.
Nature, Vol. 455, Issue 7216
DOI: 10.1038/nature07356

Effective core potential methods for the lanthanides
journal, April 1993

Cundari, Thomas R.; Stevens, Walter J.
The Journal of Chemical Physics, Vol. 98, Issue 7
DOI: 10.1063/1.464902

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 2
DOI: 10.1063/1.464304

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

Van Asselt, Allan.; Trimmer, Mark S.; Henling, Larry M.
Journal of the American Chemical Society, Vol. 110, Issue 24
DOI: 10.1021/ja00232a058

Chemical Recycling of Carbon Dioxide to Methanol and Dimethyl Ether: From Greenhouse Gas to Renewable, Environmentally Carbon Neutral Fuels and Synthetic Hydrocarbons
journal, January 2009

Olah, George A.; Goeppert, Alain; Prakash, G. K. Surya
The Journal of Organic Chemistry, Vol. 74, Issue 2, p. 487-498
DOI: 10.1021/jo801260f

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
DOI: 10.1021/j100096a001

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
journal, April 2003

Cossi, Maurizio; Rega, Nadia; Scalmani, Giovanni
Journal of Computational Chemistry, Vol. 24, Issue 6
DOI: 10.1002/jcc.10189

Similar records in OSTI.GOV collections:

Electrophilic, Ambiphilic, and Nucleophilic C-H bond Activation. Understanding the electronic continuum of C-H bond activation through transition-state and reaction pathway interaction energy decompositions

Journal Article Ess, Daniel H. ; Goddard, William A. ; Periana, Roy A. - Organometallics

The potential energy and interaction energy profiles for metal- and metal-ligand-mediated alkane C-H bond activation were explored using B3LYP density functional theory (DFT) and the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA). The set of complexes explored range from late transition metal group 10 (Pt and Pd) and group 11 (Au) metal centers to group 7-9 (Ir, Rh, Ru, and W) metal centers as well as a group 3 Sc complex. The coordination geometries, electron metal count (d ⁸, d ⁶, d ⁴, and d ⁰), and ligands (N-heterocycles, O-donor, phosphine, and Cp*) are also diverse. Quantitative analysis usingmore »« less
DOI: 10.1021/om100879y
Electrophilic, Ambiphilic, and Nucleophilic C-H Bond Activation: Understanding the Electronic Continuum of C-H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions

Journal Article Ess, Daniel H. ; Goddard, William A. ; Periana, Roy A. - Organometallics

The potential energy and interaction energy profiles for metal- and metal-ligand-mediated alkane C-H bond activation were explored using B3LYP density functional theory (DFT) and the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA). The set of complexes explored range from late transition metal group 10 (Pt and Pd) and group 11 (Au) metal centers to group 7-9 (Ir, Rh, Ru, and W) metal centers as well as a group 3 Sc complex. The coordination geometries, electron metal count (d8, d6, d4, and d0), and ligands (N-heterocycles, O-donor, phosphine, and Cp*) are also diverse. Quantitative analysis using ALMO-EDA of both directionsmore »« less
DOI: 10.1021/om100879y
Ruthenium Bis-diimine Complexes with a Chelating Thioether Ligand: Delineating 1,10-Phenanthrolinyl and 2,2'-Bipyridyl Ligand Substituent Effects

Journal Article Al-Rawashdeh, Nathir A. F. ; Chatterjee, Sayandev ; Krause, Jeanette A. ; ... - Inorganic Chemistry

A new series of ruthenium(II) bis-diimine complexes with a chelating thioether donor ligand has been prepared: Ru(diimine)2(dpte)2+ (diimine=1,10-phenanthroline (phen) (1); 5-CH3-phen (2), 5-Cl-phen (3); 5-Br-phen (4); 5-NO2-phen (5); 3,4,7,8-tetramethyl-phen (6); 4,7-diphenyl-phen (7); 5,5'-dimethyl-2,2'-bipyridine (8); 4,4'-di-tert-butyl-2,2'-bipyridine (9)). Crystal structures of 2, 5, 7 and 9 show that the complexes form 2 of the 12 possible conformational/configurational isomers, adopting compact C2-symmetric structures with short intramolecular transannular interactions between the diimine ligands and dpte phenyl groups; crystals of 2 and 5 contain non-statistical distributions of geometric isomers. In keeping with the π-acidity of the dpte, the Ru(III/II) couple, E°'(Ru3+/2+), occurs at relatively highmore »« less
DOI: 10.1021/ic4022454
Synthesis and Characterization of Mixed-Conducting Corrosion Resistant Oxide Supports

Technical Report Ramani, Vijay K.

An extensive search and evaluation of electrochemically stable catalyst supports (including metal oxides like RuO2-SiO2, RuO2-TiO2, and ITO was perfomed during the 4 years of the project. The suports were also catalyzed by deposition of Pt and tested for its performance and electrochemical stability in RDE and fuel cell experiments. For testing the electrochemical stability and fuel cell performance of the catalysts and supports, we have employed the protocols in use at the Department of Energy and Nissan Technological Center North America (NTCNA). The use of such procedures allows a precise and reproducible estimation of the performance and stability ofmore »« less
DOI: 10.2172/1326167

Full Text Available
DFT modeling of a methane-to-methanol catalytic cycle via Group 6

Journal Article Carsch, Kurtis M. ; Cundari, Thomas R.

Computational modeling of Group 6 complexes of the form [L _nM(Y)O] ⁿ (L _n: Tp = hydrido-tris(pyrazolyl)borate, Ep = 1,1,1-tris(pyrazolyl)ethane; M = Cr ^IV, Mo ^IV, W ^IV; Y = CO, pyridine, n = 1 ⁺ or 2 ⁺) with respect to an oxy-insertion catalytic cycle for the conversion of methane to methanol is reported. Through a DFT study of the reaction mechanism – involving C–H activation and oxygen-atom transfer – competing transition state pathways, molecular geometries, and Gibbs free energies were analyzed. The results indicate that the [EpCr(CO)O] ²⁺ catalyst is the most promising among the twelve Group 6more »« less
DOI: 10.1016/j.comptc.2011.11.039

Similar Records

Title: Computational Hammett analysis of redox based oxy-insertion by Pt( ii ) complexes

Citation Formats

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Oxygenation of cyclopalladated N,N-dimethylbenzylamine complexes by inorganic and organic peroxides: oxygen insertion into the palladium-carbon bond journal, November 1993

A survey of Hammett substituent constants and resonance and field parameters journal, March 1991

Catalytic Oxy-Functionalization of Methane and Other Hydrocarbons: Fundamental Advancements and New Strategies journal, December 2010

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms journal, December 1984

Mechanism of Palladium−Carbon Bond Oxidation: Dramatic Solvent Effect journal, February 1999

Evidence for a terminal Pt(iv)-oxo complex exhibiting diverse reactivity journal, October 2008

Effective core potential methods for the lanthanides journal, April 1993

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

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

Chemical Recycling of Carbon Dioxide to Methanol and Dimethyl Ether: From Greenhouse Gas to Renewable, Environmentally Carbon Neutral Fuels and Synthetic Hydrocarbons journal, January 2009

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal, November 1994

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model journal, April 2003

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Oxygenation of cyclopalladated N,N-dimethylbenzylamine complexes by inorganic and organic peroxides: oxygen insertion into the palladium-carbon bond
journal, November 1993

A survey of Hammett substituent constants and resonance and field parameters
journal, March 1991

Catalytic Oxy-Functionalization of Methane and Other Hydrocarbons: Fundamental Advancements and New Strategies
journal, December 2010

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms
journal, December 1984

Mechanism of Palladium−Carbon Bond Oxidation: Dramatic Solvent Effect
journal, February 1999

Evidence for a terminal Pt(iv)-oxo complex exhibiting diverse reactivity
journal, October 2008

Effective core potential methods for the lanthanides
journal, April 1993

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

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

Chemical Recycling of Carbon Dioxide to Methanol and Dimethyl Ether: From Greenhouse Gas to Renewable, Environmentally Carbon Neutral Fuels and Synthetic Hydrocarbons
journal, January 2009

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
journal, April 2003