Kinetics for the reaction of phenyl radical with phenylacetylene and styrene

G. Nam; I. V. Tokmakov; J. Park; Ming-Chang Lin

doi:10.1016/j.proci.2006.07.140

Kinetics for the reaction of phenyl radical with phenylacetylene and styrene

G. Nam, I. V. Tokmakov, J. Park, Ming-Chang Lin^*

^*Corresponding author for this work

Department of Applied Chemistry

Research output: Contribution to journal › Conference article › peer-review

13 Scopus citations

Abstract

The kinetics for the reactions of C₆H₅ with phenylacetylene and styrene have been measured by CRDS in the temperature range 297-409 K under an Ar pressure of 3.6 Torr. The total rate constants can be given by the following Arrhenius expressions (in units of cm³ mol^-1 s^-1): k₁(C₆H₅ + C₆H₅C₂H) = 10^13.0±0.1 exp[-(2430 ± 150)/RT and k₂(C₆H₅ + C₆H₅C₂H₃) = 10 ^13.3±0.1 exp [-(2570 ± 180)/T]. Additional DFT and MP2 calculations have been carried out to assist our interpretation of the measured kinetic data. The addition of C₆H₅ to the terminal CH _x (x = 1 or 2) sites is predicted to be the dominant channel for both reactions. The calculated bimolecular rate constants are in reasonable agreement with experimental values for the temperature range studied.

Original language	English
Pages (from-to)	249-256
Number of pages	8
Journal	Proceedings of the Combustion Institute
Volume	31 I
Issue number	1
DOIs	https://doi.org/10.1016/j.proci.2006.07.140
State	Published - 1 Jan 2007
Event	31st International Symposium on Combustion - Heidelberg, Germany Duration: 5 Aug 2006 → 11 Aug 2006

Keywords

Kinetics
Phenyl radical
Phenylacetylene
Reaction rate
Styrene

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@article{23bae73a4f6c484e98cf6dd92b6e76b4,

title = "Kinetics for the reaction of phenyl radical with phenylacetylene and styrene",

abstract = "The kinetics for the reactions of C6H5 with phenylacetylene and styrene have been measured by CRDS in the temperature range 297-409 K under an Ar pressure of 3.6 Torr. The total rate constants can be given by the following Arrhenius expressions (in units of cm3 mol-1 s-1): k1(C6H5 + C6H5C2H) = 1013.0±0.1 exp[-(2430 ± 150)/RT and k2(C6H5 + C6H5C2H3) = 10 13.3±0.1 exp [-(2570 ± 180)/T]. Additional DFT and MP2 calculations have been carried out to assist our interpretation of the measured kinetic data. The addition of C6H5 to the terminal CH x (x = 1 or 2) sites is predicted to be the dominant channel for both reactions. The calculated bimolecular rate constants are in reasonable agreement with experimental values for the temperature range studied.",

keywords = "Kinetics, Phenyl radical, Phenylacetylene, Reaction rate, Styrene",

author = "G. Nam and Tokmakov, {I. V.} and J. Park and Ming-Chang Lin",

year = "2007",

month = jan,

day = "1",

doi = "10.1016/j.proci.2006.07.140",

language = "English",

volume = "31 I",

pages = "249--256",

journal = "Proceedings of the Combustion Institute",

issn = "1540-7489",

publisher = "Elsevier Limited",

number = "1",

note = "31st International Symposium on Combustion ; Conference date: 05-08-2006 Through 11-08-2006",

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TY - JOUR

T1 - Kinetics for the reaction of phenyl radical with phenylacetylene and styrene

AU - Nam, G.

AU - Tokmakov, I. V.

AU - Park, J.

AU - Lin, Ming-Chang

PY - 2007/1/1

Y1 - 2007/1/1

N2 - The kinetics for the reactions of C6H5 with phenylacetylene and styrene have been measured by CRDS in the temperature range 297-409 K under an Ar pressure of 3.6 Torr. The total rate constants can be given by the following Arrhenius expressions (in units of cm3 mol-1 s-1): k1(C6H5 + C6H5C2H) = 1013.0±0.1 exp[-(2430 ± 150)/RT and k2(C6H5 + C6H5C2H3) = 10 13.3±0.1 exp [-(2570 ± 180)/T]. Additional DFT and MP2 calculations have been carried out to assist our interpretation of the measured kinetic data. The addition of C6H5 to the terminal CH x (x = 1 or 2) sites is predicted to be the dominant channel for both reactions. The calculated bimolecular rate constants are in reasonable agreement with experimental values for the temperature range studied.

AB - The kinetics for the reactions of C6H5 with phenylacetylene and styrene have been measured by CRDS in the temperature range 297-409 K under an Ar pressure of 3.6 Torr. The total rate constants can be given by the following Arrhenius expressions (in units of cm3 mol-1 s-1): k1(C6H5 + C6H5C2H) = 1013.0±0.1 exp[-(2430 ± 150)/RT and k2(C6H5 + C6H5C2H3) = 10 13.3±0.1 exp [-(2570 ± 180)/T]. Additional DFT and MP2 calculations have been carried out to assist our interpretation of the measured kinetic data. The addition of C6H5 to the terminal CH x (x = 1 or 2) sites is predicted to be the dominant channel for both reactions. The calculated bimolecular rate constants are in reasonable agreement with experimental values for the temperature range studied.

KW - Kinetics

KW - Phenyl radical

KW - Phenylacetylene

KW - Reaction rate

KW - Styrene

UR - http://www.scopus.com/inward/record.url?scp=34547714259&partnerID=8YFLogxK

U2 - 10.1016/j.proci.2006.07.140

DO - 10.1016/j.proci.2006.07.140

M3 - Conference article

AN - SCOPUS:34547714259

SN - 1540-7489

VL - 31 I

SP - 249

EP - 256

JO - Proceedings of the Combustion Institute

JF - Proceedings of the Combustion Institute

IS - 1

T2 - 31st International Symposium on Combustion

Y2 - 5 August 2006 through 11 August 2006

ER -

Kinetics for the reaction of phenyl radical with phenylacetylene and styrene

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Keywords

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