Recombination of aromatic radicals with molecular oxygen

Zhang, Feng; Nicolle, André; Xing, Lili; Klippenstein, Stephen J.

doi:10.1016/j.proci.2016.06.021

Title: Recombination of aromatic radicals with molecular oxygen

Authors:: Zhang, Feng; Nicolle, André; Xing, Lili; Klippenstein, Stephen J.

Publication Date:: Sun Jan 01 00:00:00 EST 2017

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

OSTI Identifier:: 1412966

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Proceedings of the Combustion Institute

Additional Journal Information:: Journal Name: Proceedings of the Combustion Institute Journal Volume: 36 Journal Issue: 1; Journal ID: ISSN 1540-7489

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhang, Feng, Nicolle, André, Xing, Lili, and Klippenstein, Stephen J. Recombination of aromatic radicals with molecular oxygen.  United States: N. p., 2017. 
Web.  doi:10.1016/j.proci.2016.06.021.

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                    Zhang, Feng, Nicolle, André, Xing, Lili, & Klippenstein, Stephen J. Recombination of aromatic radicals with molecular oxygen.  United States.  https://doi.org/10.1016/j.proci.2016.06.021

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                    Zhang, Feng, Nicolle, André, Xing, Lili, and Klippenstein, Stephen J. Sun .  
"Recombination of aromatic radicals with molecular oxygen".  United States.  https://doi.org/10.1016/j.proci.2016.06.021.

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@article{osti_1412966,

  title        = {Recombination of aromatic radicals with molecular oxygen},

  author       = {Zhang, Feng and Nicolle, André and Xing, Lili and Klippenstein, Stephen J.},

  abstractNote = {},

  doi          = {10.1016/j.proci.2016.06.021},

  journal      = {Proceedings of the Combustion Institute},

  number       = 1,

  volume       = 36,

  place        = {United States},

  year         = {Sun Jan 01 00:00:00 EST 2017},

  month        = {Sun Jan 01 00:00:00 EST 2017}

}

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Title: Recombination of aromatic radicals with molecular oxygen

Citation Formats

Simplified CCSD(T)-F12 methods: Theory and benchmarks journal, February 2009

Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME study journal, January 2015

Kinetic Study of the C 10 H 7 + O 2 Reaction journal, April 2009

Transition State Theory for Multichannel Addition Reactions: Multifaceted Dividing Surfaces journal, November 2003

Pressure dependence of phenylperoxy radical formation in the reaction of phenyl radical with molecular oxygen: PRESSURE DEPENDENCE OF PHENYLPEROXY RADICAL FORMATION journal, November 2011

Study of the kinetics and equilibrium of the benzyl-radical association reaction with molecular oxygen: BENZYL-RADICAL ASSOCIATION REACTION journal, January 1994

Investigation on the pyrolysis and oxidation of toluene over a wide range conditions. II. A comprehensive kinetic modeling study journal, January 2015

Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier journal, January 1992

A simple and efficient CCSD(T)-F12 approximation journal, December 2007

Kinetics of the C6H5 + O2 Reaction at Low Temperatures journal, October 1994

Theoretical Study of the Benzyl + O 2 Reaction: Kinetics, Mechanism, and Product Branching Ratios journal, December 2007

A wide range kinetic modeling study of pyrolysis and oxidation of benzene journal, July 2013

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates journal, August 2008

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions journal, January 2011

Formation of polycyclic aromatic hydrocarbons and their growth to soot—a review of chemical reaction pathways journal, August 2000

Second‐order perturbation theory with a complete active space self‐consistent field reference function journal, January 1992

A direct study of the reaction of benzyl radicals with molecular oxygen: Kinetics and thermochemistry journal, January 1994

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) journal, September 2004

Rate constants for the reactions of benzyl and methyl-substituted benzyl radicals with O2 and NO journal, February 1981

Kinetics of elementary reactions in low-temperature autoignition chemistry journal, August 2011

Basis set convergence in second-row compounds. The importance of core polarization functions journal, January 1998

Predictive theory for the combination kinetics of two alkyl radicals journal, January 2006

Variational Analysis of the Phenyl + O 2 and Phenoxy + O Reactions journal, April 2008

Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor journal, March 2006

Long-range transition state theory journal, May 2005

Kinetics and thermochemistry of the reaction of benzyl radical with O2: Investigations by discharge flow/laser induced fluorescence between 393 and 433 K journal, May 1993

Cavity Ring-down Study of the Visible Absorption Spectrum of the Phenyl Radical and Kinetics of Its Reactions with Cl, Br, Cl 2 , and O 2 journal, June 2002

Reaction of the benzyl radical with oxygen and chlorine journal, April 1982

Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen journal, February 2015

Propargyl + O 2 Reaction in Helium Droplets: Entrance Channel Barrier or Not? journal, September 2013

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME study
journal, January 2015

Kinetic Study of the C ₁₀ H ₇ + O ₂ Reaction
journal, April 2009

Transition State Theory for Multichannel Addition Reactions: Multifaceted Dividing Surfaces
journal, November 2003

Pressure dependence of phenylperoxy radical formation in the reaction of phenyl radical with molecular oxygen: PRESSURE DEPENDENCE OF PHENYLPEROXY RADICAL FORMATION
journal, November 2011

Study of the kinetics and equilibrium of the benzyl-radical association reaction with molecular oxygen: BENZYL-RADICAL ASSOCIATION REACTION
journal, January 1994

Investigation on the pyrolysis and oxidation of toluene over a wide range conditions. II. A comprehensive kinetic modeling study
journal, January 2015

Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier
journal, January 1992

A simple and efficient CCSD(T)-F12 approximation
journal, December 2007

Kinetics of the C6H5 + O2 Reaction at Low Temperatures
journal, October 1994

Theoretical Study of the Benzyl + O ₂ Reaction: Kinetics, Mechanism, and Product Branching Ratios
journal, December 2007

A wide range kinetic modeling study of pyrolysis and oxidation of benzene
journal, July 2013

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates
journal, August 2008

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
journal, January 2011

Formation of polycyclic aromatic hydrocarbons and their growth to soot—a review of chemical reaction pathways
journal, August 2000

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

A direct study of the reaction of benzyl radicals with molecular oxygen: Kinetics and thermochemistry
journal, January 1994

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004

Rate constants for the reactions of benzyl and methyl-substituted benzyl radicals with O2 and NO
journal, February 1981

Kinetics of elementary reactions in low-temperature autoignition chemistry
journal, August 2011

Basis set convergence in second-row compounds. The importance of core polarization functions
journal, January 1998

Predictive theory for the combination kinetics of two alkyl radicals
journal, January 2006

Variational Analysis of the Phenyl + O ₂ and Phenoxy + O Reactions
journal, April 2008

Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
journal, March 2006

Long-range transition state theory
journal, May 2005

Kinetics and thermochemistry of the reaction of benzyl radical with O2: Investigations by discharge flow/laser induced fluorescence between 393 and 433 K
journal, May 1993

Cavity Ring-down Study of the Visible Absorption Spectrum of the Phenyl Radical and Kinetics of Its Reactions with Cl, Br, Cl ₂ , and O ₂
journal, June 2002

Reaction of the benzyl radical with oxygen and chlorine
journal, April 1982

Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen
journal, February 2015

Propargyl + O ₂ Reaction in Helium Droplets: Entrance Channel Barrier or Not?
journal, September 2013