The Journal of Physical Chemistry A
Article
(43) Baldwin, R. R.; Walker, R. W. Rate Constants for Hydrogen +
Oxygen System, and for H-Atoms and OH Radicals + Alkanes. J.
Chem. Soc., Faraday Trans. I 1979, 75, 140−154.
1
(
22) Robaugh, D.; Tsang, W. Mechanism and Rate of Hydrogen
Atom Attack on Toluene at High-Temperatures. J. Phys. Chem. 1986,
0, 4159−4163.
23) Sheen, D. A.; Rosado-Reyes, C. M.; Tsang, W. Kinetics of H
(44) Baker, R. R.; Baldwin, R. R.; Walker, R. W. Addition of C H ,
3
8
9
(
Normal and i-C H to Slowly Reacting Mixtures of Hydrogen and
4 10
Oxygen at 480 Degrees C: Reactions of H and OH Radicals with
Additive. Trans. Faraday Soc. 1970, 66, 2812.
Atom Attack on Unsaturated Hydrocarbons using Spectral Un-
certainty Propagation and Minimization Techniques. Proc. Combust.
Inst. 2013, 34, 527−536.
(45) Lede, J.; Villermaux, J. Measurement of the Rate Constant for
Reaction of Hydrogen Atoms with Ethane and Propane in Tubular
and Perfectly Stirred Reactors. Can. J. Chem. 1978, 56, 392−401.
(46) Lede, J.; Villermaux, J. Measurement of Kinetic Constants of
Very Reactive Species in Flow Systems. 1. Tubular Reactor in Laminar
Flow. J. Chim. Phys. Phys.-Chim. Biol. 1977, 74, 459−467.
(47) Marshall, R. M.; Purnell, H.; Sheppard, A. Reaction of
Hydrogen-Atoms with Propane in the Temperature-Range 298−534-
K. J. Chem. Soc., Faraday Trans. I 1984, 80, 2999−3009.
(48) Campbell, J. M.; Strausz, O. P.; Gunning, H. E. Reaction of
Hydrogen Atoms with Propane: Relative Arrhenius Parameters for
Attack on 1 and 2 Positions. Can. J. Chem. 1969, 47, 3759−3762.
(49) Terry, J. O.; Futrell, J. H. Disproportionation and Combination
Reactions of Simple Alkyl Radicals: Methyl, Ethyl, n-Propyl, and
Isopropyl. Can. J. Chem. 1967, 45, 2327−2333.
(
24) Brown, P. N.; Byrne, G. D.; Hindmarsh, A. C. Vode: A Variable-
Coefficient Ode Solver. Siam Journal on Scientific and Statistical
Computing 1989, 10, 1038−1051.
(
25) Kee, R. J.; Rupley, F. M.; Miller, J. A. CHEMKIN-II: A
FORTRAN Chemical Kinetics Package for the Analysis of Gas-Phase
Chemical Kinetics; SAND89-8009; Sandia National Laboratories:
Albequerque, NM, 1989.
(
26) Sheen, D. A.; Wang, H. The Method of Uncertainty
Quantification and Minimization using Polynomial Chaos Expansions.
Combust. Flame 2011, 158, 2358−2374.
28) Frenklach, M. Systematic Optimization of a Detailed Kinetic-
Model Using a Methane Ignition Example. Combust. Flame 1984, 58,
9−72.
29) Frenklach, M.; Wang, H.; Rabinowitz, M. J. Optimization and
(
(50) Adachi, H.; Basco, N. A Quantitative Study of Alkyl Radical
Reactions by Kinetic Spectroscopy. IV. The Flash-Photolysis of
Azopropanes. Int. J. Chem. Kinet. 1981, 13, 367−384.
6
(
Analysis of Large Chemical Kinetic Mechanisms Using the Solution
Mapping Method: Combustion of Methane. Prog. Energy Combust. Sci.
(51) Parkes, D. A.; Quinn, C. P. Study of the Spectra and
Recombination Kinetics of Alkyl Radicals by Molecular Modulation
Spectroscopy. 2. Recombination of Ethyl, Isopropyl, and tert-Butyl
Radicals at Room Temperature and tert-Butyl Radicals between 250
and 450 K. J. Chem. Soc., Faraday Trans. I 1976, 72, 1952−1971.
(52) Arrowsmith, P.; Kirsch, L. J. Mutual Reaction of Isopropyl
Radicals. J. Chem. Soc., Faraday Trans. I 1978, 74, 3016−3021.
(53) Gibian, M. J.; Corley, R. C. Organic Radical-Radical Reactions,
Disproportionation vs Combination. Chem. Rev. 1973, 73, 441−464.
(54) Nicholas, J. E.; Vaghjiani, G. L. Reaction Probabilities, Cross-
Sections, and Threshold Energies in the Reaction of Isotopically Pure
H-Atoms and n-Butane. J. Chem. Phys. 1989, 91, 5121−5123.
(55) Jennings, K. R.; Cvetanovic, R. J. Relative Rates of Addition of
Hydrogen Atoms to Olefines. J. Chem. Phys. 1961, 35, 1233−1240.
(56) Yang, K. Free Radical Reactions Initiated by Ionizing Radiations
0.1. Arrhenius Parameters for Reactions of Hydrogen Atoms with
Propane, Ethylene and Propylene. J. Am. Chem. Soc. 1962, 84, 719−
721.
(57) Yang, K. Free Radical Reactions Initiated by Ionizing Radiations
3. Paraffin Reactivities in Hydrogen Atom Abstraction Reactions. J.
Phys. Chem. 1963, 67, 562−566.
(58) Mihelcic, D.; Schubert, V.; Hofler, F.; Potzinger, P.
Determination of Kinetic Isotope Effects in the Addition Reactions
of Hydrogen Atom to Ethylene and Propene with Pulse Radiolysis.
Ber. Bunsen-Ges. 1975, 79, 1230−1239.
(59) Ishikawa, Y.; Yamabe, M.; Noda, A.; Sato, S. Absolute Rate
Constants of Reaction of Hydrogen-Atoms with Several Olefins. Bull.
Chem. Soc. Jpn. 1978, 51, 2488−2492.
(60) Oka, K.; Cvetanovic, R. J. Determination of Rates of Hydrogen-
Atom Reactions with Alkenes at 298 K by a Double Modulation
Technique. Can. J. Chem. 1979, 57, 777−784.
1
(
992, 18, 47−73.
30) Davis, S. G.; Mhadeshwar, A. B.; Vlachos, D. G.; Wang, H. A
New Approach to Response Surface Development for Detailed Gas-
Phase and Surface Reaction Kinetic Model Optimization. Int. J. Chem.
Kinet. 2004, 36, 94−106.
(
31) Knyazev, V. D.; Slagle, I. R. Unimolecular Decomposition of n-
C4H9 and iso-C4H9 Radicals. J. Phys. Chem. 1996, 100, 5318−5328.
32) Knyazev, V. D.; Dubinsky, I. A.; Slagle, I. R.; Gutman, D.
(
Experimental and Theoretical-Study of the sec-C H ↔ CH + C H
4
9
3
3
6
Reaction. J. Phys. Chem. 1994, 98, 11099−11108.
(
33) Kerr, J. A.; Parsonage, M. J. Evaluated Kinetic Data on Gas Phase
Hydrogen Transfer Reactions of Methyl Radicals; Butterworth: London,
976.
34) Jackson, W. M.; McNesby, J. R. Photolysis of Acetone-D in the
1
(
6
Presence of Propane-2,2-D . Decomposition of n-Propyl Radical. J.
2
Am. Chem. Soc. 1961, 83, 4891−4896.
(
35) Jackson, W. M.; Darwent, B. D.; McNesby, J. R. Reaction of
Methyl-D Radicals with Isobutane, Isobutane-2-D, and Propane. J.
3
Chem. Phys. 1962, 37, 1610−1615.
(
36) Benson, S. W. Thermochemical Kinetics, 2nd ed.; Wiley: New
York, 1976.
37) McNesby, J. R.; Gordon, A. S. Photolysis of Acetone-D in the
(
6
presence of normal-Butane and normal-Butane-2,2,3,3-D : A Study of
4
the Abstraction of Primary and Secondary Hydorgen by Methyl
Radicals. J. Am. Chem. Soc. 1956, 78, 3570−3573.
(
38) Tedder, J. M.; Watson, R. A. Free-Radical Substitution in
Aliphatic Compounds. Part XVI. Reaction of Methyl Radicals with N-
Butane. J. Chem. Soc. B 1966, 1069−1071.
(
39) Leathard, D. A.; Purnell, J. H. Self-Inhibited Pyrolysis of
Propane at Small Extents of Reaction. Proc. R. Soc. London, Ser. A
968, 305, 517−540.
40) Sway, M. I. Kinetics of Abstraction Reactions of Methyl Radicals
(61) Harris, G. W.; Pitts, J. N. Absolute Rate Constants and
Temperature Dependences for the Gas-Phase Reactions of H-Atoms
with Propene and the Butenes in the Temperature-Range 298 to 445
K. J. Chem. Phys. 1982, 77, 3994−3997.
1
(
with Alkanes in Gas-Phase. Indian J. Chem., Sect. A: Inorg., Bio-Inorg.,
Phys., Theor. Anal. Chem. 1990, 29, 748−752.
(62) Watanabe, T.; Kyogoku, T.; Tsunashima, S.; Sato, S.; Nagase, S.
Kinetic Isotope Effects in the H + C H = C H Reaction. Bull. Chem.
(
41) Peukert, S. L.; Labbe, N. J.; Sivaramakrishnan, R.; Michael, J. V.
3
6
3
7
Direct Measurements of Rate Constants for the Reactions of CH3
Soc. Jpn. 1982, 55, 3720−3723.
Radicals with C H , C H , and C H at High Temperatures. J. Phys.
(63) Clarke, J. S.; Donahue, N. M.; Kroll, J. H.; Rypkema, H. A.;
Anderson, J. G. An Experimental Method for Testing Reactivity
Models: A High-Pressure Discharge-Flow Study of H Plus Alkene and
Haloalkene Reactions. J. Phys. Chem. A 2000, 104, 5254−5264.
2
6
2
4
2
2
Chem. A 2013, 117, 10228−10238.
42) Roth, P.; Just, T. Measurements on the High-Temperature
Pyrolysis of Ethane. Ber. Bunsen-Ges. 1979, 83, 577−583.
(
7
657
J. Phys. Chem. A 2015, 119, 7637−7658