On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X = F, Cl) reactions

Xiao lei Zhao; Yue Meng Ji; Ze sheng Li; Ying Wang; Jing yao Liu

doi:10.1016/j.theochem.2006.12.030

On the kinetic mechanism of CHF₂CHF₂ and CHF₂CF₃ with X atoms (X = F, Cl) reactions

Xiao lei Zhao, Yue Meng Ji, Ze sheng Li^*, Ying Wang, Jing yao Liu

^*Corresponding author for this work

Jilin University

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

3 Citations (Scopus)

Abstract

The dynamical properties of the hydrogen abstraction reactions of CHF₂CHF₂/CHF₂CF₃ + X in the temperature range 200-1500 K are investigated theoretically. The minimum energy paths (MEPs) of both reactions are calculated at the MP2/6-311G(d,p) level, and the energies along the MEPs are further refined at the G3(MP2) (single-point) level. With the aid of canonical variational transition state theory including the small-curvature tunneling correction, the rate constants of the title reactions were calculated over a wide temperature range. Agreement between the CVT/SCT rate constants and the experimental values is good. The rate constants may relate with the hardness η of the haloethane molecules.

Original language	English
Pages (from-to)	17-24
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	808
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2006.12.030
Publication status	Published - 30 Apr 2007
Externally published	Yes

Keywords

Ab initio calculations
Gas-phase reactions
Kinetics

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10.1016/j.theochem.2006.12.030

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title = "On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X = F, Cl) reactions",

abstract = "The dynamical properties of the hydrogen abstraction reactions of CHF2CHF2/CHF2CF3 + X in the temperature range 200-1500 K are investigated theoretically. The minimum energy paths (MEPs) of both reactions are calculated at the MP2/6-311G(d,p) level, and the energies along the MEPs are further refined at the G3(MP2) (single-point) level. With the aid of canonical variational transition state theory including the small-curvature tunneling correction, the rate constants of the title reactions were calculated over a wide temperature range. Agreement between the CVT/SCT rate constants and the experimental values is good. The rate constants may relate with the hardness η of the haloethane molecules.",

keywords = "Ab initio calculations, Gas-phase reactions, Kinetics",

author = "Zhao, {Xiao lei} and Ji, {Yue Meng} and Li, {Ze sheng} and Ying Wang and Liu, {Jing yao}",

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T1 - On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X = F, Cl) reactions

AU - Zhao, Xiao lei

AU - Ji, Yue Meng

AU - Li, Ze sheng

AU - Wang, Ying

AU - Liu, Jing yao

PY - 2007/4/30

Y1 - 2007/4/30

N2 - The dynamical properties of the hydrogen abstraction reactions of CHF2CHF2/CHF2CF3 + X in the temperature range 200-1500 K are investigated theoretically. The minimum energy paths (MEPs) of both reactions are calculated at the MP2/6-311G(d,p) level, and the energies along the MEPs are further refined at the G3(MP2) (single-point) level. With the aid of canonical variational transition state theory including the small-curvature tunneling correction, the rate constants of the title reactions were calculated over a wide temperature range. Agreement between the CVT/SCT rate constants and the experimental values is good. The rate constants may relate with the hardness η of the haloethane molecules.

AB - The dynamical properties of the hydrogen abstraction reactions of CHF2CHF2/CHF2CF3 + X in the temperature range 200-1500 K are investigated theoretically. The minimum energy paths (MEPs) of both reactions are calculated at the MP2/6-311G(d,p) level, and the energies along the MEPs are further refined at the G3(MP2) (single-point) level. With the aid of canonical variational transition state theory including the small-curvature tunneling correction, the rate constants of the title reactions were calculated over a wide temperature range. Agreement between the CVT/SCT rate constants and the experimental values is good. The rate constants may relate with the hardness η of the haloethane molecules.

KW - Ab initio calculations

KW - Gas-phase reactions

KW - Kinetics

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U2 - 10.1016/j.theochem.2006.12.030

DO - 10.1016/j.theochem.2006.12.030

M3 - Article

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SN - 0166-1280

VL - 808

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JO - Journal of Molecular Structure: THEOCHEM

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ER -

On the kinetic mechanism of CHF₂CHF₂ and CHF₂CF₃ with X atoms (X = F, Cl) reactions

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Keywords

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