Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)

Hui Zhang; Gui ling Zhang; Jing yao Liu; Miao Sun; Bo Liu; Ze sheng Li

doi:10.1016/j.cplett.2007.05.074

Theoretical studies on the reactions Cl + CH₃COCCl₂X (X = F, Cl, Br)

Hui Zhang, Gui ling Zhang, Jing yao Liu, Miao Sun, Bo Liu^*, Ze sheng Li

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

Theoretical investigations are carried out on the title reactions by means of 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 canonical variational transition-state theory with the small-curvature tunneling correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions are also discussed.

Original language	English
Pages (from-to)	187-193
Number of pages	7
Journal	Chemical Physics Letters
Volume	442
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.05.074
Publication status	Published - 17 Jul 2007
Externally published	Yes

Access to Document

10.1016/j.cplett.2007.05.074

Cite this

Zhang, H., Zhang, G. L., Liu, J. Y., Sun, M., Liu, B., & Li, Z. S. (2007). Theoretical studies on the reactions Cl + CH₃COCCl₂X (X = F, Cl, Br). Chemical Physics Letters, 442(4-6), 187-193. https://doi.org/10.1016/j.cplett.2007.05.074

@article{7fe5d328bd284822a1e935fa4b57e5d7,

title = "Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)",

abstract = "Theoretical investigations are carried out on the title reactions by means of 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 canonical variational transition-state theory with the small-curvature tunneling correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions are also discussed.",

author = "Hui Zhang and Zhang, {Gui ling} and Liu, {Jing yao} and Miao Sun and Bo Liu and Li, {Ze sheng}",

year = "2007",

month = jul,

day = "17",

doi = "10.1016/j.cplett.2007.05.074",

language = "English",

volume = "442",

pages = "187--193",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

TY - JOUR

T1 - Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)

AU - Zhang, Hui

AU - Zhang, Gui ling

AU - Liu, Jing yao

AU - Sun, Miao

AU - Liu, Bo

AU - Li, Ze sheng

PY - 2007/7/17

Y1 - 2007/7/17

N2 - Theoretical investigations are carried out on the title reactions by means of 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 canonical variational transition-state theory with the small-curvature tunneling correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions are also discussed.

AB - Theoretical investigations are carried out on the title reactions by means of 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 canonical variational transition-state theory with the small-curvature tunneling correction in a wide temperature range 200-3000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of halogen substitution on the rate constants of this class of hydrogen abstraction reactions are also discussed.

UR - http://www.scopus.com/inward/record.url?scp=34347355358&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2007.05.074

DO - 10.1016/j.cplett.2007.05.074

M3 - Article

AN - SCOPUS:34347355358

SN - 0009-2614

VL - 442

SP - 187

EP - 193

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Theoretical studies on the reactions Cl + CH₃COCCl₂X (X = F, Cl, Br)

Abstract

Access to Document

Other files and links

Fingerprint

Cite this