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Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl

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Abstract

Theoretical investigations are carried out on the reaction Cl + CH2FCl by means of direct dynamics method. The minimum energy path (MEP) is obtained at the MP2/6-311G(d, p) level. The energetic information is further improved by single-point energy calculations using QCISD(T)/6-311++G(d, p) method. The kinetics of this reaction are calculated by canonical variational transition state theory incorporating with the small-curvature tunneling correction over a wide temperature range of 220–3,000 K, and rate constant expression are found to be k(T) = 1.48 × 10−17 T 2.04exp(−913.91/T). For the title reaction, H-abstraction reaction channel is the major channel at the lower temperatures. At higher temperatures, the contribution of Cl-abstraction reaction channel should be taken into account.

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Acknowledgments

The authors thank Prof. Donald G. Truhlar for providing POLYRATE 9.1 program. This work is supported by the National Natural Science Foundation of China (No. 20773021), and Training Fund of NENU’S Scientific Innovation Project (NENU-STC07016). We are greatly thankful for the referees’ helpful comments.

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Authors and Affiliations

  1. Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, 130024, Changchun, People’s Republic of China

    Xiu-Juan Jia, Jing-Yu Sun, Yi-Zhen Tang, Hao Sun, Rong-Shun Wang & Xiu-Mei Pan

  2. Faculty of Physics, Aviation University of Air Force, 130022, Changchun, People’s Republic of China

    You-Jun Liu

  3. Key Laboratory for Applied Statistics of MOE (KLAS), School of Mathematics and Statistics, Northeast Normal University, 130024, Changchun, Jilin, People’s Republic of China

    Li-Zhu Hao

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  1. Xiu-Juan Jia
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Correspondence to Rong-Shun Wang or Xiu-Mei Pan.

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Jia, XJ., Liu, YJ., Sun, JY. et al. Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl. Theor Chem Acc 124, 105–113 (2009). https://doi.org/10.1007/s00214-009-0587-z

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  • DOI: https://doi.org/10.1007/s00214-009-0587-z

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