Association rate constants for reactions between resonance-stabilized radicals : C{sub 3}H{sub 3} + C{sub 3}H{sub 3}, C{sub 3}H{sub 3} + C{sub 3}H{sub 5}, and C{sub 3}H{sub 5} + C{sub 3}H{sub 5}.

Georgievskii, Y; Miller, J A; Klippenstein, S J; SNL,

doi:10.1039/b703261g

Title: Association rate constants for reactions between resonance-stabilized radicals : C{sub 3}H{sub 3} + C{sub 3}H{sub 3}, C{sub 3}H{sub 3} + C{sub 3}H{sub 5}, and C{sub 3}H{sub 5} + C{sub 3}H{sub 5}.

Journal Article · Tue Aug 21 00:00:00 EDT 2007 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/b703261g· OSTI ID:928924

Georgievskii, Y; Miller, J A; Klippenstein, S J; SNL,

No abstract prepared.

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 928924

Report Number(s):: ANL/CHM/JA-59123; TRN: US200812%%397

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 9, Issue 31 ; Aug. 21, 2007; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: ENGLISH

References (39)

Unimolecular reaction mechanisms involving C3H4, C4H4, and C6H6 hydrocarbon species Melius, Carl F.; Miller, James A.; Evleth, Earl M. Symposium (International) on Combustion, Vol. 24, Issue 1 https://doi.org/10.1016/S0082-0784(06)80076-7	journal	January 1992
Theory and modeling in combustion chemistry Miller, James A. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80249-9	journal	January 1996
Formation of C ₆ H ₆ Isomers by Recombination of Propynyl in the System Sodium Vapour/Propynylhalide Alkemade, U.; Homann, K. H. Zeitschrift für Physikalische Chemie, Vol. 161, Issue Part_1_2 https://doi.org/10.1524/zpch.1989.161.Part_1_2.019	journal	January 1989
High temperature UV absorption and recombination of methyl radicals in shock waves Glänzer, K.; Quack, M.; Troe, J. Symposium (International) on Combustion, Vol. 16, Issue 1 https://doi.org/10.1016/S0082-0784(77)80387-1	journal	January 1977
Kinetic and thermodynamic issues in the formation of aromatic compounds in flames of aliphatic fuels Miller, James A.; Melius, Carl F. Combustion and Flame, Vol. 91, Issue 1 https://doi.org/10.1016/0010-2180(92)90124-8	journal	October 1992
Unravelling combustion mechanisms through a quantitative understanding of elementary reactions Miller, James A.; Pilling, Michael J.; Troe, Jürgen Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.281	journal	January 2005
Concluding Remarks Miller, James A. Faraday Discussions, Vol. 119, Issue 1 https://doi.org/10.1039/b108245k	journal	November 2001
Exploring old and new benzene formation pathways in low-pressure premixed flames of aliphatic fuels Pope, Christopher J.; Miller, James A. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80549-4	journal	January 2000
A bond length reaction coordinate for unimolecular reactions. II. Microcanonical and canonical implementations with application to the dissociation of NCNO Klippenstein, Stephen J. The Journal of Chemical Physics, Vol. 94, Issue 10 https://doi.org/10.1063/1.460276	journal	May 1991
Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier Klippenstein, Stephen J. The Journal of Chemical Physics, Vol. 96, Issue 1 https://doi.org/10.1063/1.462472	journal	January 1992
Transition State Theory for Multichannel Addition Reactions: Multifaceted Dividing Surfaces Georgievskii, Yuri; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 107, Issue 46 https://doi.org/10.1021/jp034564b	journal	November 2003
Variable reaction coordinate transition state theory: Analytic results and application to the C2H3+H→C2H4 reaction Georgievskii, Yuri; Klippenstein, Stephen J. The Journal of Chemical Physics, Vol. 118, Issue 12 https://doi.org/10.1063/1.1539035	journal	March 2003
Predictive Theory for Hydrogen Atom−Hydrocarbon Radical Association Kinetics Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 109, Issue 21 https://doi.org/10.1021/jp0508608	journal	June 2005
Predictive theory for the combination kinetics of two alkyl radicals Klippenstein, Stephen J.; Georgievskii, Yuri; Harding, Lawrence B. Physical Chemistry Chemical Physics, Vol. 8, Issue 10 https://doi.org/10.1039/b515914h	journal	January 2006
The Recombination of Propargyl Radicals: Solving the Master Equation Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 105, Issue 30 https://doi.org/10.1021/jp0102973	journal	August 2001
The Recombination of Propargyl Radicals and Other Reactions on a C ₆ H ₆ Potential Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 107, Issue 39 https://doi.org/10.1021/jp030375h	journal	October 2003
Multireference perturbation theory for large restricted and selected active space reference wave functions Celani, Paolo; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 112, Issue 13 https://doi.org/10.1063/1.481132	journal	April 2000
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals ^† Harding, Lawrence B.; Klippenstein, Stephen J.; Georgievskii, Yuri The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp0682309	journal	May 2007
Master Equation Methods in Gas Phase Chemical Kinetics Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 110, Issue 36 https://doi.org/10.1021/jp062693x	journal	September 2006
Long-range transition state theory Georgievskii, Yuri; Klippenstein, Stephen J. The Journal of Chemical Physics, Vol. 122, Issue 19 https://doi.org/10.1063/1.1899603	journal	May 2005
Kinetics and products of propargyl (C3H3) radical self-reactions and propargyl-methyl cross-combination reactions Fahr, Askar; Nayak, Akshaya International Journal of Chemical Kinetics, Vol. 32, Issue 2 https://doi.org/10.1002/(SICI)1097-4601(2000)32:2<118::AID-KIN8>3.0.CO;2-F	journal	January 2000
Pressure and Temperature Effects on Product Channels of the Propargyl (HC⋮CCH ₂ ) Combination Reaction and the Formation of the “First Ring” Howe, Pui-Teng; Fahr, Askar The Journal of Physical Chemistry A, Vol. 107, Issue 45 https://doi.org/10.1021/jp0307497	journal	November 2003
Isomeric Product Distributions from the Self-Reaction of Propargyl Radicals Tang, Weiyong; Tranter, Robert S.; Brezinsky, Kenneth The Journal of Physical Chemistry A, Vol. 109, Issue 27 https://doi.org/10.1021/jp050640u	journal	July 2005
Equilibrium constant for allyl radical recombination. Direct measurement of "allyl resonance energy" Golden, David M.; Gac, Norman A.; Benson, Sidney W. Journal of the American Chemical Society, Vol. 91, Issue 8 https://doi.org/10.1021/ja01036a061	journal	April 1969
Rates of reaction of allyl radicals: A reassessment Throssell, J. J. International Journal of Chemical Kinetics, Vol. 4, Issue 3 https://doi.org/10.1002/kin.550040304	journal	May 1972
Kinetics and product study of the self-reactions of allyl and allyl peroxy radicals at 296 K Jenkin, Michael E.; Murrells, Timothy P.; Shalliker, Stephen J. Journal of the Chemical Society, Faraday Transactions, Vol. 89, Issue 3 https://doi.org/10.1039/ft9938900433	journal	January 1993
Kinetics and Thermochemistry of the Reversible Combination Reactions of the Allyl and Benzyl Radicals with NO Boyd, A. A.; Noziere, B.; Lesclaux, R. The Journal of Physical Chemistry, Vol. 99, Issue 27 https://doi.org/10.1021/j100027a022	journal	July 1995
Flash photolysis studies of free-radical reactions: C3H5 + C3H5 (293-691 K) and C3H5 + NO (295-400 K) Tulloch, James M.; Macpherson, Martyn T.; Morgan, Carol A. The Journal of Physical Chemistry, Vol. 86, Issue 19 https://doi.org/10.1021/j100216a021	journal	September 1982
The equilibrium constant and rate constant for allyl radical recombination in the gas phase Rossi, M.; King, K. D.; Golden, D. M. Journal of the American Chemical Society, Vol. 101, Issue 5 https://doi.org/10.1021/ja00499a029	journal	February 1979
Pyrolysis of diallyl oxalate vapour. Part 1.—Kinetics of the unsensitized decomposition James, D. G. L.; Kambanis, S. M. Trans. Faraday Soc., Vol. 65, Issue 0 https://doi.org/10.1039/TF9696501350	journal	January 1969
High-temeprature investigations on pyrolytic reactions of propargyl radicals Scherer, S.; Just, Th.; Frank, P. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80548-2	journal	January 2000
Rate Coefficients for the Propargyl Radical Self-Reaction and Oxygen Addition Reaction Measured Using Ultraviolet Cavity Ring-down Spectroscopy Atkinson, Dean B.; Hudgens, Jeffrey W. The Journal of Physical Chemistry A, Vol. 103, Issue 21 https://doi.org/10.1021/jp990468s	journal	May 1999
Rate Constant Measurement of the Recombination Reaction C3H3 + C3H3 Morter, C. L.; Farhat, S. K.; Adamson, J. D. The Journal of Physical Chemistry, Vol. 98, Issue 28 https://doi.org/10.1021/j100079a023	journal	July 1994
Infrared Laser Absorption Measurements of the Kinetics of Propargyl Radical Self-Reaction and the 193 nm Photolysis of Propyne DeSain, John D.; Taatjes, Craig A. The Journal of Physical Chemistry A, Vol. 107, Issue 24 https://doi.org/10.1021/jp034047t	journal	June 2003
The rate coefficient of the C ₃ H ₃ + C ₃ H ₃ reaction from UV absorption measurements after photolysis of dipropargyl oxalate Giri, B. R.; Hippler, H.; Olzmann, M. Phys. Chem. Chem. Phys., Vol. 5, Issue 20 https://doi.org/10.1039/B308518J	journal	January 2003
Kinetics and Products of the Self-Reaction of Propargyl Radicals Shafir, Eugene V.; Slagle, Irene R.; Knyazev, Vadim D. The Journal of Physical Chemistry A, Vol. 107, Issue 42 https://doi.org/10.1021/jp035648n	journal	October 2003
Propargyl recombination: estimation of the high temperature, low pressure rate constant from flame measurements Rasmussen, Christian L.; Skjøth-Rasmussen, Martin S.; Jensen, Anker D. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.056	journal	January 2005
Determination of the rate coefficient for the C3H3+C3H3 reaction at high temperatures by shock-tube investigations Fernandes, R. X.; Hippler, H.; Olzmann, M. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.204	journal	January 2005

Cited By (4)

Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions Zhao, Long; Kaiser, Ralf. I.; Lu, Wenchao Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11652-5	journal	August 2019
Reactions of o-benzyne with propargyl and benzyl radicals: potential sources of polycyclic aromatic hydrocarbons in combustion Matsugi, Akira; Miyoshi, Akira Physical Chemistry Chemical Physics, Vol. 14, Issue 27 https://doi.org/10.1039/c2cp41002h	journal	January 2012
Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism Chu, Te-Chun; Buras, Zachary J.; Oßwald, Patrick Physical Chemistry Chemical Physics, Vol. 21, Issue 2 https://doi.org/10.1039/c8cp06097e	journal	January 2019
Detection of the aromatic molecule benzonitrile ( c -C ₆ H ₅ CN) in the interstellar medium McGuire, Brett A.; Burkhardt, Andrew M.; Kalenskii, Sergei Science, Vol. 359, Issue 6372 https://doi.org/10.1126/science.aao4890	journal	January 2018

Similar Records

Association rate constants for reactions between resonance-stabilized radicals: C₃H₃ + C₃H₃, C₃H₃ + C₃H₅, and C₃H₅ + C₃H₅

Journal Article · Fri May 18 00:00:00 EDT 2007 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:928924

Georgievskii, Yuri; Miller, James A.; Klippenstein, Stephen J.

Determination of the rate constant and product channels for the radical-radical reaction NCO(X{sup 2}II) + C{sub 2}H{sub 5}(X{sup 2}A') at 293 K.

Journal Article · Tue Aug 21 00:00:00 EDT 2007 · J. Phys. Chem. Chem. Phys. · OSTI ID:928924

Macdonald, R G

Laser photolysis/resonance fluorescence study of the rate constants for the reaction of OH radicals with C/sub 2/H/sub 4/ and C/sub 3/H/sub 6/

Journal Article · Thu Mar 01 00:00:00 EST 1984 · J. Phys. Chem.; (United States) · OSTI ID:928924

Zellner, R; Lorenz, K

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
PROPARGYL RADICALS
ALLYL RADICALS
CHEMICAL REACTION KINETICS

Title: Association rate constants for reactions between resonance-stabilized radicals : C{sub 3}H{sub 3} + C{sub 3}H{sub 3}, C{sub 3}H{sub 3} + C{sub 3}H{sub 5}, and C{sub 3}H{sub 5} + C{sub 3}H{sub 5}.

Citation Formats

References (39)

Cited By (4)

Similar Records

Related Subjects