Theoretical studies on the reactions X + CHBrF2 (X = F, Br)

Hui Zhang; Gui ling Zhang; Li Wang; Bo Liu; Xiao yang Yu; Ze sheng Li

doi:10.1016/j.cplett.2006.10.024

Theoretical studies on the reactions X + CHBrF₂ (X = F, Br)

Hui Zhang, Gui ling Zhang, Li Wang, Bo Liu^*, Xiao yang Yu, Ze sheng Li

^*Corresponding author for this work

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

1 Citation (Scopus)

Abstract

Theoretical investigations are carried out on the reactions F + CHBrF₂ → CBrF₂ + HF (R1) and Br + CHBrF₂ → CBrF₂ + HBr (R2) by means of direct dynamics method. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d,p) level, and energetic information is further refined at the QCISD(T)/6-311+G(2df,2p) (single-point) level. The rate constants for both reactions are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the rate constants of reaction Cl + CHBrF₂ → CBrF₂ + HCl (R3) calculated in the other paper are added to discuss the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions.

Original language	English
Pages (from-to)	6-10
Number of pages	5
Journal	Chemical Physics Letters
Volume	432
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.10.024
Publication status	Published - 4 Dec 2006
Externally published	Yes

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10.1016/j.cplett.2006.10.024

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@article{6f9d03cae52c4d24913c61dd5d2d58ef,

title = "Theoretical studies on the reactions X + CHBrF2 (X = F, Br)",

abstract = "Theoretical investigations are carried out on the reactions F + CHBrF2 → CBrF2 + HF (R1) and Br + CHBrF2 → CBrF2 + HBr (R2) by means of direct dynamics method. The minimum energy path (MEP) is obtained at the BH\&H-LYP/6-311G(d,p) level, and energetic information is further refined at the QCISD(T)/6-311+G(2df,2p) (single-point) level. The rate constants for both reactions are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the rate constants of reaction Cl + CHBrF2 → CBrF2 + HCl (R3) calculated in the other paper are added to discuss the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions.",

author = "Hui Zhang and Zhang, \{Gui ling\} and Li Wang and Bo Liu and Yu, \{Xiao yang\} and Li, \{Ze sheng\}",

year = "2006",

month = dec,

day = "4",

doi = "10.1016/j.cplett.2006.10.024",

language = "English",

volume = "432",

pages = "6--10",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

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TY - JOUR

T1 - Theoretical studies on the reactions X + CHBrF2 (X = F, Br)

AU - Zhang, Hui

AU - Zhang, Gui ling

AU - Wang, Li

AU - Liu, Bo

AU - Yu, Xiao yang

AU - Li, Ze sheng

PY - 2006/12/4

Y1 - 2006/12/4

N2 - Theoretical investigations are carried out on the reactions F + CHBrF2 → CBrF2 + HF (R1) and Br + CHBrF2 → CBrF2 + HBr (R2) by means of direct dynamics method. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d,p) level, and energetic information is further refined at the QCISD(T)/6-311+G(2df,2p) (single-point) level. The rate constants for both reactions are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the rate constants of reaction Cl + CHBrF2 → CBrF2 + HCl (R3) calculated in the other paper are added to discuss the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions.

AB - Theoretical investigations are carried out on the reactions F + CHBrF2 → CBrF2 + HF (R1) and Br + CHBrF2 → CBrF2 + HBr (R2) by means of direct dynamics method. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d,p) level, and energetic information is further refined at the QCISD(T)/6-311+G(2df,2p) (single-point) level. The rate constants for both reactions are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the rate constants of reaction Cl + CHBrF2 → CBrF2 + HCl (R3) calculated in the other paper are added to discuss the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions.

UR - https://www.scopus.com/pages/publications/33750935860

U2 - 10.1016/j.cplett.2006.10.024

DO - 10.1016/j.cplett.2006.10.024

M3 - Article

AN - SCOPUS:33750935860

SN - 0009-2614

VL - 432

SP - 6

EP - 10

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Theoretical studies on the reactions X + CHBrF₂ (X = F, Br)

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