Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom

Hao Sun; Hongqing He; Yaru Pan; Xiumei Pan; Zesheng Li; Rongshun Wang

doi:10.1016/j.cplett.2007.11.003

Theoretical study on the hydrogen abstraction reaction of CH₃CH₂F (HFC-161) with Cl atom

Hao Sun, Hongqing He, Yaru Pan, Xiumei Pan, Zesheng Li, Rongshun Wang^*

^*Corresponding author for this work

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

8 Citations (Scopus)

Abstract

A direct dynamics method is employed to study the hydrogen abstraction reaction of CH₃CH₂F+Cl. Three distinct transition states are located, one for α-H abstraction and two for β-H abstraction. The potential energy surface (PES) information is obtained at the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p), CCSD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) and G2//MP2/6-311G(d,p) level. Based on the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) results, the rate constants of the three reaction channels are evaluated by using the canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the temperature range of 220-2800 K. The calculated results indicate that α-H abstraction dominates the total reaction almost over the whole temperature range.

Original language	English
Pages (from-to)	186-191
Number of pages	6
Journal	Chemical Physics Letters
Volume	450
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.11.003
Publication status	Published - 4 Jan 2008
Externally published	Yes

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Sun, H., He, H., Pan, Y., Pan, X., Li, Z., & Wang, R. (2008). Theoretical study on the hydrogen abstraction reaction of CH₃CH₂F (HFC-161) with Cl atom. Chemical Physics Letters, 450(4-6), 186-191. https://doi.org/10.1016/j.cplett.2007.11.003

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title = "Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom",

abstract = "A direct dynamics method is employed to study the hydrogen abstraction reaction of CH3CH2F+Cl. Three distinct transition states are located, one for α-H abstraction and two for β-H abstraction. The potential energy surface (PES) information is obtained at the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p), CCSD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) and G2//MP2/6-311G(d,p) level. Based on the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) results, the rate constants of the three reaction channels are evaluated by using the canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the temperature range of 220-2800 K. The calculated results indicate that α-H abstraction dominates the total reaction almost over the whole temperature range.",

author = "Hao Sun and Hongqing He and Yaru Pan and Xiumei Pan and Zesheng Li and Rongshun Wang",

year = "2008",

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doi = "10.1016/j.cplett.2007.11.003",

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T1 - Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom

AU - Sun, Hao

AU - He, Hongqing

AU - Pan, Yaru

AU - Pan, Xiumei

AU - Li, Zesheng

AU - Wang, Rongshun

PY - 2008/1/4

Y1 - 2008/1/4

N2 - A direct dynamics method is employed to study the hydrogen abstraction reaction of CH3CH2F+Cl. Three distinct transition states are located, one for α-H abstraction and two for β-H abstraction. The potential energy surface (PES) information is obtained at the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p), CCSD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) and G2//MP2/6-311G(d,p) level. Based on the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) results, the rate constants of the three reaction channels are evaluated by using the canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the temperature range of 220-2800 K. The calculated results indicate that α-H abstraction dominates the total reaction almost over the whole temperature range.

AB - A direct dynamics method is employed to study the hydrogen abstraction reaction of CH3CH2F+Cl. Three distinct transition states are located, one for α-H abstraction and two for β-H abstraction. The potential energy surface (PES) information is obtained at the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p), CCSD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) and G2//MP2/6-311G(d,p) level. Based on the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) results, the rate constants of the three reaction channels are evaluated by using the canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the temperature range of 220-2800 K. The calculated results indicate that α-H abstraction dominates the total reaction almost over the whole temperature range.

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DO - 10.1016/j.cplett.2007.11.003

M3 - Article

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SN - 0009-2614

VL - 450

SP - 186

EP - 191

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Theoretical study on the hydrogen abstraction reaction of CH₃CH₂F (HFC-161) with Cl atom

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