Combination and disproportionation reactions of alkyl radicals: An ab initio kinetics study for CH
                        3
                         + C
                        2
                        H
                        5

R. S. Zhu; Z. F. Xu; Ming-Chang Lin

Combination and disproportionation reactions of alkyl radicals: An ab initio kinetics study for CH ₃ + C ₂ H ₅

R. S. Zhu^*
, Z. F. Xu
, Ming-Chang Lin

^*Corresponding author for this work

Department of Applied Chemistry

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

1 Scopus citations

Abstract

The kinetically competitive combination and disproportionation of alkyl radicals are important to the global chemistry of hydrocarbon decomposition and combustion processes. Complete potential energy surface for the reaction of CH ₃ -C ₂ H ₅ was calculated at the G2M (CC2)//B3LYP/6-311+G(3df, 2p) level. Rate constant calculations show that formation of C ₃ H ₈ is dominant at 200-3000 K. Predicted rates reasonably agreed with experimental data.

Original language	English
Journal	ACS Division of Fuel Chemistry, Preprints
Volume	49
Issue number	1
State	Published - 1 Mar 2004

Cite this

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title = "Combination and disproportionation reactions of alkyl radicals: An ab initio kinetics study for CH 3 + C 2 H 5",

abstract = " The kinetically competitive combination and disproportionation of alkyl radicals are important to the global chemistry of hydrocarbon decomposition and combustion processes. Complete potential energy surface for the reaction of CH 3 -C 2 H 5 was calculated at the G2M (CC2)//B3LYP/6-311+G(3df, 2p) level. Rate constant calculations show that formation of C 3 H 8 is dominant at 200-3000 K. Predicted rates reasonably agreed with experimental data. ",

author = "Zhu, \{R. S.\} and Xu, \{Z. F.\} and Ming-Chang Lin",

year = "2004",

month = mar,

day = "1",

language = "English",

volume = "49",

journal = "ACS Division of Fuel Chemistry, Preprints",

issn = "0569-3772",

number = "1",

}

Combination and disproportionation reactions of alkyl radicals: An ab initio kinetics study for CH ₃ + C ₂ H ₅. / Zhu, R. S.; Xu, Z. F.; Lin, Ming-Chang.
In: ACS Division of Fuel Chemistry, Preprints, Vol. 49, No. 1, 01.03.2004.

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

TY - JOUR

T1 - Combination and disproportionation reactions of alkyl radicals

T2 - An ab initio kinetics study for CH 3 + C 2 H 5

AU - Zhu, R. S.

AU - Xu, Z. F.

AU - Lin, Ming-Chang

PY - 2004/3/1

Y1 - 2004/3/1

N2 - The kinetically competitive combination and disproportionation of alkyl radicals are important to the global chemistry of hydrocarbon decomposition and combustion processes. Complete potential energy surface for the reaction of CH 3 -C 2 H 5 was calculated at the G2M (CC2)//B3LYP/6-311+G(3df, 2p) level. Rate constant calculations show that formation of C 3 H 8 is dominant at 200-3000 K. Predicted rates reasonably agreed with experimental data.

AB - The kinetically competitive combination and disproportionation of alkyl radicals are important to the global chemistry of hydrocarbon decomposition and combustion processes. Complete potential energy surface for the reaction of CH 3 -C 2 H 5 was calculated at the G2M (CC2)//B3LYP/6-311+G(3df, 2p) level. Rate constant calculations show that formation of C 3 H 8 is dominant at 200-3000 K. Predicted rates reasonably agreed with experimental data.

UR - https://www.scopus.com/pages/publications/2542438994

M3 - Conference article

AN - SCOPUS:2542438994

SN - 0569-3772

VL - 49

JO - ACS Division of Fuel Chemistry, Preprints

JF - ACS Division of Fuel Chemistry, Preprints

IS - 1

ER -

Combination and disproportionation reactions of alkyl radicals: An ab initio kinetics study for CH ₃ + C ₂ H ₅

Abstract

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