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

^*此作品的通信作者

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研究成果: Conference article › 同行評審

1 引文斯高帕斯（Scopus）

摘要

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.

原文	English
期刊	ACS Division of Fuel Chemistry, Preprints
卷	49
發行號	1
出版狀態	Published - 1 3月 2004

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@article{dee8775e452b47f2a5dc3b9d815e8521,

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.
於: ACS Division of Fuel Chemistry, Preprints, 卷 49, 編號 1, 01.03.2004.

研究成果: Conference article › 同行評審

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 - http://www.scopus.com/inward/record.url?scp=2542438994&partnerID=8YFLogxK

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

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