Theoretical studies on the reactions OH + CH3COCCl2 X (X = F, Cl, Br)

Hui Zhang; Gui Ling Zhang; Jing Yao Liu; Cheng Yang Liu; Bo Liu; Ze Sheng Li

doi:10.1007/s00214-008-0490-z

Theoretical studies on the reactions OH + CH₃COCCl₂ X (X = F, Cl, Br)

Hui Zhang, Gui Ling Zhang, Jing Yao Liu, Cheng Yang Liu, Bo Liu^*, Ze Sheng Li

^*Corresponding author for this work

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

2 Citations (Scopus)

Abstract

Theoretical investigations are carried out on the title reactions by means of the direct dynamics method. The optimized geometries, frequencies and minimum energy path are obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the MC-QCISD (single-point) level. The rate constants for both reactions are calculated by the improved canonical variational transition state theory with the small-curvature tunneling correction in a wide temperature range 200-3,000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of different halogen substitution on the rate constants are also discussed.

Original language	English
Pages (from-to)	107-114
Number of pages	8
Journal	Theoretical Chemistry Accounts
Volume	122
Issue number	1-2
DOIs	https://doi.org/10.1007/s00214-008-0490-z
Publication status	Published - Jan 2009
Externally published	Yes

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title = "Theoretical studies on the reactions OH + CH3COCCl2 X (X = F, Cl, Br)",

abstract = "Theoretical investigations are carried out on the title reactions by means of the direct dynamics method. The optimized geometries, frequencies and minimum energy path are obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the MC-QCISD (single-point) level. The rate constants for both reactions are calculated by the improved canonical variational transition state theory with the small-curvature tunneling correction in a wide temperature range 200-3,000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of different halogen substitution on the rate constants are also discussed.",

author = "Hui Zhang and Zhang, {Gui Ling} and Liu, {Jing Yao} and Liu, {Cheng Yang} and Bo Liu and Li, {Ze Sheng}",

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T1 - Theoretical studies on the reactions OH + CH3COCCl2 X (X = F, Cl, Br)

AU - Zhang, Hui

AU - Zhang, Gui Ling

AU - Liu, Jing Yao

AU - Liu, Cheng Yang

AU - Liu, Bo

AU - Li, Ze Sheng

PY - 2009/1

Y1 - 2009/1

N2 - Theoretical investigations are carried out on the title reactions by means of the direct dynamics method. The optimized geometries, frequencies and minimum energy path are obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the MC-QCISD (single-point) level. The rate constants for both reactions are calculated by the improved canonical variational transition state theory with the small-curvature tunneling correction in a wide temperature range 200-3,000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of different halogen substitution on the rate constants are also discussed.

AB - Theoretical investigations are carried out on the title reactions by means of the direct dynamics method. The optimized geometries, frequencies and minimum energy path are obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the MC-QCISD (single-point) level. The rate constants for both reactions are calculated by the improved canonical variational transition state theory with the small-curvature tunneling correction in a wide temperature range 200-3,000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of different halogen substitution on the rate constants are also discussed.

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JO - Theoretical Chemistry Accounts

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IS - 1-2

ER -

Theoretical studies on the reactions OH + CH₃COCCl₂ X (X = F, Cl, Br)

Abstract

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