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Theoretical investigation on the kinetics and thermochemisty of H-atom abstraction reactions of 2-chloroethyl methyl ether (CH3OCH2CH2Cl) with OH radical at 298 K

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Abstract

Kinetics and thermochemistry of the H-atom abstraction reaction of CH3OCH2CH2Cl with OH radical have been carried out using dual level of methods. Initially, geometry optimization and frequency calculations are performed at M06-2X/6-31+G(d, p) level of theory, and energetic calculations are further refined using CCSD(T)/6-311++G(d, p) level of theory in order to characterized all stationary points on potential energy surface (PES). The result shows that H-atom abstraction from –OCH2 site of CH3OCH2CH2Cl is dominant path. The rate constants are calculated using canonical transition state theory at 298 K, which are found to be in good agreement with the experimental data. We have presented the standard enthalpies of formation for CH3OCH2CH2Cl and the radicals generated during the H-atom abstraction using group-balanced isodesmic reactions scheme. The atmospheric lifetime of title molecule is also calculated.

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Acknowledgments

NKG is thankful to University Grants Commission (UGC), New Delhi, for providing Dr. D. S. Kothari Postdoctoral Fellowship (Award Letter No: F.4-2/2006(BSR)/CH/14-15/0217). One of the authors IH thanks University Grants Commission for providing the “Maulana Azad National Fellowship” F1-17.1/2013-14/MANF-2013-14-MUS-ASS-25447. The authors also acknowledge financial support from the Department of Science and Technology, New Delhi, in the form of a Project [SR/NM.NS-1023/2011(G)].

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Authors and Affiliations

  1. Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784 028, India

    Nand Kishor Gour, Iftikar Hussain & Ramesh Chandra Deka

  2. Department of Chemistry, D. N. Govt. College, Itanagar, Arunachal Pradesh, 791113, India

    Bhupesh Kumar Mishra

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  1. Nand Kishor Gour
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  2. Bhupesh Kumar Mishra
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  3. Iftikar Hussain
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  4. Ramesh Chandra Deka
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Correspondence to Ramesh Chandra Deka.

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Gour, N.K., Mishra, B.K., Hussain, I. et al. Theoretical investigation on the kinetics and thermochemisty of H-atom abstraction reactions of 2-chloroethyl methyl ether (CH3OCH2CH2Cl) with OH radical at 298 K. Struct Chem 27, 1491–1499 (2016). https://doi.org/10.1007/s11224-016-0771-4

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  • DOI: https://doi.org/10.1007/s11224-016-0771-4

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