Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms

Li Wang; Jing yao Liu; Su qin Wan; Ze sheng Li

doi:10.1016/j.cplett.2008.02.006

Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms

Li Wang
, Jing yao Liu^*
, Su qin Wan
, Ze sheng Li

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

1 引用（Scopus）

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The mechanism of the multi-channel reaction H + CH₃CH₂Br is studied by QCISD(T)/6-311+G(2df, 2p)//BH&H-LYP/6-311G(d, p) level. The rate constants are evaluated using canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a range of temperatures 220-2000 K. The calculations show that in the four reaction channels, i.e., bromine-, α-hydrogen and two β-hydrogen abstractions, the bromine abstraction channel is most prominent and hydrogen abstraction channels appear to be probable only at high temperatures. Agreement between theory and experiment is good.

源语言	英语
页（从-至）	20-25
页数	6
期刊	Chemical Physics Letters
卷	455
期	1-3
DOI	https://doi.org/10.1016/j.cplett.2008.02.006
出版状态	已出版 - 31 3月 2008
已对外发布	是

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@article{980b5d32669d4e3cb268062b7eda3644,

title = "Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms",

abstract = "The mechanism of the multi-channel reaction H + CH3CH2Br is studied by QCISD(T)/6-311+G(2df, 2p)//BH\&H-LYP/6-311G(d, p) level. The rate constants are evaluated using canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a range of temperatures 220-2000 K. The calculations show that in the four reaction channels, i.e., bromine-, α-hydrogen and two β-hydrogen abstractions, the bromine abstraction channel is most prominent and hydrogen abstraction channels appear to be probable only at high temperatures. Agreement between theory and experiment is good.",

author = "Li Wang and Liu, \{Jing yao\} and Wan, \{Su qin\} and Li, \{Ze sheng\}",

year = "2008",

month = mar,

day = "31",

doi = "10.1016/j.cplett.2008.02.006",

language = "English",

volume = "455",

pages = "20--25",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

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TY - JOUR

T1 - Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms

AU - Wang, Li

AU - Liu, Jing yao

AU - Wan, Su qin

AU - Li, Ze sheng

PY - 2008/3/31

Y1 - 2008/3/31

N2 - The mechanism of the multi-channel reaction H + CH3CH2Br is studied by QCISD(T)/6-311+G(2df, 2p)//BH&H-LYP/6-311G(d, p) level. The rate constants are evaluated using canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a range of temperatures 220-2000 K. The calculations show that in the four reaction channels, i.e., bromine-, α-hydrogen and two β-hydrogen abstractions, the bromine abstraction channel is most prominent and hydrogen abstraction channels appear to be probable only at high temperatures. Agreement between theory and experiment is good.

AB - The mechanism of the multi-channel reaction H + CH3CH2Br is studied by QCISD(T)/6-311+G(2df, 2p)//BH&H-LYP/6-311G(d, p) level. The rate constants are evaluated using canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a range of temperatures 220-2000 K. The calculations show that in the four reaction channels, i.e., bromine-, α-hydrogen and two β-hydrogen abstractions, the bromine abstraction channel is most prominent and hydrogen abstraction channels appear to be probable only at high temperatures. Agreement between theory and experiment is good.

UR - https://www.scopus.com/pages/publications/40849094128

U2 - 10.1016/j.cplett.2008.02.006

DO - 10.1016/j.cplett.2008.02.006

M3 - Article

AN - SCOPUS:40849094128

SN - 0009-2614

VL - 455

SP - 20

EP - 25

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms

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