Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2

Hui Zhang; Ze Sheng Li; Jing Yao Liu; Li Sheng; Chia Chung Sun

doi:10.1016/j.theochem.2003.12.025

Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF₂

Hui Zhang, Ze Sheng Li^*, Jing Yao Liu, Li Sheng, Chia Chung Sun

^*Corresponding author for this work

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

5 Citations (Scopus)

Abstract

Ab initio direct dynamics methods have been used to study the hydrogen abstraction reaction of CHBrF₂+Cl→CBrF₂+HCl. The optimized geometries and frequencies of the reactants, transition states and products are calculated at the BH&H-LYP/6-311G(d,p) level. The minimum energy path (MEP) are obtained by the intrinsic reaction coordinate theory at the same level, and the energies along the MEP are further refined at the QCISD(T)/6-311+G(2df,2p)(single-point) level. The rate constants are calculated by using the improved canonical variational transition state theory incorporating with small-curvature tunneling correction (ICVT/SCT) in the temperature range 200-500 K. The theoretical rate constants are quantitatively in agreement with available experimental values. For the title reaction, both the variational effect and the tunneling effect are small.

Original language	English
Pages (from-to)	23-27
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	674
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2003.12.025
Publication status	Published - Apr 2004
Externally published	Yes

Keywords

Ab initio
Hydrogen abstraction reaction
Rate constant

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10.1016/j.theochem.2003.12.025

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Zhang, H., Li, Z. S., Liu, J. Y., Sheng, L., & Sun, C. C. (2004). Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF₂. Journal of Molecular Structure: THEOCHEM, 674(1-3), 23-27. https://doi.org/10.1016/j.theochem.2003.12.025

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title = "Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2",

abstract = "Ab initio direct dynamics methods have been used to study the hydrogen abstraction reaction of CHBrF2+Cl→CBrF2+HCl. The optimized geometries and frequencies of the reactants, transition states and products are calculated at the BH&H-LYP/6-311G(d,p) level. The minimum energy path (MEP) are obtained by the intrinsic reaction coordinate theory at the same level, and the energies along the MEP are further refined at the QCISD(T)/6-311+G(2df,2p)(single-point) level. The rate constants are calculated by using the improved canonical variational transition state theory incorporating with small-curvature tunneling correction (ICVT/SCT) in the temperature range 200-500 K. The theoretical rate constants are quantitatively in agreement with available experimental values. For the title reaction, both the variational effect and the tunneling effect are small.",

keywords = "Ab initio, Hydrogen abstraction reaction, Rate constant",

author = "Hui Zhang and Li, {Ze Sheng} and Liu, {Jing Yao} and Li Sheng and Sun, {Chia Chung}",

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doi = "10.1016/j.theochem.2003.12.025",

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AU - Zhang, Hui

AU - Li, Ze Sheng

AU - Liu, Jing Yao

AU - Sheng, Li

AU - Sun, Chia Chung

PY - 2004/4

Y1 - 2004/4

N2 - Ab initio direct dynamics methods have been used to study the hydrogen abstraction reaction of CHBrF2+Cl→CBrF2+HCl. The optimized geometries and frequencies of the reactants, transition states and products are calculated at the BH&H-LYP/6-311G(d,p) level. The minimum energy path (MEP) are obtained by the intrinsic reaction coordinate theory at the same level, and the energies along the MEP are further refined at the QCISD(T)/6-311+G(2df,2p)(single-point) level. The rate constants are calculated by using the improved canonical variational transition state theory incorporating with small-curvature tunneling correction (ICVT/SCT) in the temperature range 200-500 K. The theoretical rate constants are quantitatively in agreement with available experimental values. For the title reaction, both the variational effect and the tunneling effect are small.

AB - Ab initio direct dynamics methods have been used to study the hydrogen abstraction reaction of CHBrF2+Cl→CBrF2+HCl. The optimized geometries and frequencies of the reactants, transition states and products are calculated at the BH&H-LYP/6-311G(d,p) level. The minimum energy path (MEP) are obtained by the intrinsic reaction coordinate theory at the same level, and the energies along the MEP are further refined at the QCISD(T)/6-311+G(2df,2p)(single-point) level. The rate constants are calculated by using the improved canonical variational transition state theory incorporating with small-curvature tunneling correction (ICVT/SCT) in the temperature range 200-500 K. The theoretical rate constants are quantitatively in agreement with available experimental values. For the title reaction, both the variational effect and the tunneling effect are small.

KW - Ab initio

KW - Hydrogen abstraction reaction

KW - Rate constant

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ER -

Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF₂

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Keywords

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