Theoretical studies on the reactions of acetone with chlorine atom and methyl radical

Hui Zhang; Gui Ling Zhang; Jing Yao Liu; Miao Sun; Bo Liu; Ze Sheng Li

doi:10.1007/s00214-007-0402-7

Theoretical studies on the reactions of acetone with chlorine atom and methyl radical

Hui Zhang
, Gui Ling Zhang
, Jing Yao Liu
, Miao Sun
, Bo Liu^*
, Ze Sheng Li

^*Corresponding author for this work

Harbin University of Science and Technology
Jilin University

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

4 Citations (Scopus)

Abstract

Theoretical investigations are carried out on the reaction multi-channel CH₃COCH₃ + Cl (R1) and CH₃ COCH₃ + CH₃ (R2) by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the BMC-CCSD (single-point) level. The rate constants are calculated by the improved canonical variational transition state theory (ICVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3,000 K. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k ₁ = 3.08 × 10^-17 T ^2.03exp(-32.96/T) and k ₂ = 1.61 × 10^-23 T ^3.53 exp(-3969.51/T) cm ³molecule^-1s^-1.

Original language	English
Pages (from-to)	445-451
Number of pages	7
Journal	Theoretical Chemistry Accounts
Volume	119
Issue number	5-6
DOIs	https://doi.org/10.1007/s00214-007-0402-7
Publication status	Published - Apr 2008
Externally published	Yes

Keywords

Gas-phase reaction
Rate constants
Transition state

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10.1007/s00214-007-0402-7

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@article{1722b4d1714f4e26a191bcbb26f19fff,

title = "Theoretical studies on the reactions of acetone with chlorine atom and methyl radical",

abstract = "Theoretical investigations are carried out on the reaction multi-channel CH3COCH3 + Cl (R1) and CH3 COCH3 + CH3 (R2) by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the BMC-CCSD (single-point) level. The rate constants are calculated by the improved canonical variational transition state theory (ICVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3,000 K. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k 1 = 3.08 {\texttimes} 10-17 T 2.03exp(-32.96/T) and k 2 = 1.61 {\texttimes} 10-23 T 3.53 exp(-3969.51/T) cm 3molecule-1s-1.",

keywords = "Gas-phase reaction, Rate constants, Transition state",

author = "Hui Zhang and Zhang, \{Gui Ling\} and Liu, \{Jing Yao\} and Miao Sun and Bo Liu and Li, \{Ze Sheng\}",

year = "2008",

month = apr,

doi = "10.1007/s00214-007-0402-7",

language = "English",

volume = "119",

pages = "445--451",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer New York",

number = "5-6",

}

TY - JOUR

T1 - Theoretical studies on the reactions of acetone with chlorine atom and methyl radical

AU - Zhang, Hui

AU - Zhang, Gui Ling

AU - Liu, Jing Yao

AU - Sun, Miao

AU - Liu, Bo

AU - Li, Ze Sheng

PY - 2008/4

Y1 - 2008/4

N2 - Theoretical investigations are carried out on the reaction multi-channel CH3COCH3 + Cl (R1) and CH3 COCH3 + CH3 (R2) by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the BMC-CCSD (single-point) level. The rate constants are calculated by the improved canonical variational transition state theory (ICVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3,000 K. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k 1 = 3.08 × 10-17 T 2.03exp(-32.96/T) and k 2 = 1.61 × 10-23 T 3.53 exp(-3969.51/T) cm 3molecule-1s-1.

AB - Theoretical investigations are carried out on the reaction multi-channel CH3COCH3 + Cl (R1) and CH3 COCH3 + CH3 (R2) by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the BMC-CCSD (single-point) level. The rate constants are calculated by the improved canonical variational transition state theory (ICVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3,000 K. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k 1 = 3.08 × 10-17 T 2.03exp(-32.96/T) and k 2 = 1.61 × 10-23 T 3.53 exp(-3969.51/T) cm 3molecule-1s-1.

KW - Gas-phase reaction

KW - Rate constants

KW - Transition state

UR - https://www.scopus.com/pages/publications/43349083654

U2 - 10.1007/s00214-007-0402-7

DO - 10.1007/s00214-007-0402-7

M3 - Article

AN - SCOPUS:43349083654

SN - 1432-881X

VL - 119

SP - 445

EP - 451

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 5-6

ER -

Theoretical studies on the reactions of acetone with chlorine atom and methyl radical

Abstract

Keywords

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