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

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Pages (from-to)	20-25
Number of pages	6
Journal	Chemical Physics Letters
Volume	455
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.02.006
Publication status	Published - 31 Mar 2008
Externally published	Yes

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10.1016/j.cplett.2008.02.006

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Wang, L., Liu, J. Y., Wan, S. Q., & Li, Z. S. (2008). Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms. Chemical Physics Letters, 455(1-3), 20-25. https://doi.org/10.1016/j.cplett.2008.02.006

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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",

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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 - http://www.scopus.com/inward/record.url?scp=40849094128&partnerID=8YFLogxK

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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