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Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF3CF2CH2OH

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Abstract

The mechanism and kinetics of 2,2,3,3,3-pentafluoropropanol (CF3CF2CH2OH) reaction with Chlorine atom (Cl) is investigated in this work. Two hydrogen abstraction channels of the title reaction are identified. The geometries of all the stationary points in the potential energy surface are obtained at the BHandHLYP/6-311G** level, and the energies of the selected points along the minimum energy path (MEP) are improved by the CCSD(T) method. A dual-level direct dynamics method is employed to study the kinetic nature of the hydrogen-abstraction reaction channels. The calculated rate coefficients show that the hydrogen abstraction from the CH2 group is the primary channel. The calculated total rate coefficients are in best agreement with the experimental values. The four-parameter rate coefficients expression of the title reaction between the temperatures 200 K and 1000 K is provided.

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Acknowledgments

This work is supported by the Natural Science Foundation of China (Grant No.20973076 and 21173096) and Specialized Research Fund for the Doctoral Program of Higher Education (20110061110018). Thanks are due to the reviewers for many valuable comments.

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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

    Ang-yang Yu & Hong-xing Zhang

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  1. Ang-yang Yu
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  2. Hong-xing Zhang
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Correspondence to Ang-yang Yu.

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Yu, Ay., Zhang, Hx. Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF3CF2CH2OH. J Mol Model 19, 4503–4510 (2013). https://doi.org/10.1007/s00894-013-1960-3

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  • DOI: https://doi.org/10.1007/s00894-013-1960-3

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