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Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles

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Abstract

The Arrhenius kinetic parameters of dissociation reactions and reactions of CF3CH2I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (Cp), thermal stability index, and the bond dissociation energies are also determined for the CF3CH2I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF3CH2I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54 years is obtained for this molecule.

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Acknowledgments

The authors are thankful to DRDO, India for financial support to carry out this work. One of the authors (SA) is thankful to CSIR, India for research fellowship. None of the authors have any competing interests in the manuscript.

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Authors and Affiliations

  1. Department of Physics and Astrophysics, University of Delhi, Delhi, 110007, India

    Shaan Ameer & Vinay Gupta

  2. Department of Physics, Miranda House, University of Delhi, Delhi, 110007, India

    Monika Tomar

  3. Department of Physics, DDU College, University of Delhi, Delhi, 110078, India

    Pradip Kumar Jha

Authors
  1. Shaan Ameer
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  2. Monika Tomar
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  3. Pradip Kumar Jha
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  4. Vinay Gupta
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Correspondence to Vinay Gupta.

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Ameer, S., Tomar, M., Jha, P.K. et al. Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles. J Mol Model 24, 315 (2018). https://doi.org/10.1007/s00894-018-3847-9

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  • DOI: https://doi.org/10.1007/s00894-018-3847-9

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