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    Theoretical and Shock Tube Study of the Rate Constants for Hydrogen Abstraction Reactions of Ethyl Formate

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    Type
    Article
    Authors
    Wu, Junjun
    KHALED, Fethi cc
    Ning, Hongbo
    Ma, Liuhao
    Farooq, Aamir cc
    Ren, Wei
    KAUST Department
    Chemical Kinetics & Laser Sensors Laboratory
    Clean Combustion Research Center
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2017-08-14
    Online Publication Date
    2017-08-14
    Print Publication Date
    2017-08-24
    Permanent link to this record
    http://hdl.handle.net/10754/625322
    
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    Abstract
    We report a systematic chemical kinetics study of the H-atom abstractions from ethyl formate (EF) by H, O(3P), CH3, OH, and HO2 radicals. The geometry optimization and frequency calculation of all the species were conducted using the M06 method and the cc-pVTZ basis set. The one-dimensional hindered rotor treatment of the reactants and transition states and the intrinsic reaction coordinate analysis were also performed at the M06/cc-pVTZ level of theory. The relative electronic energies were calculated at the CCSD(T)/cc-pVXZ (where X = D, T) level of theory and further extrapolated to the complete basis set limit. Rate constants for the tittle reactions were calculated over the temperature range of 500‒2500 K by the transition state theory (TST) in conjunction with asymmetric Eckart tunneling effect. In addition, the rate constants of H-abstraction by hydroxyl radical were measured in shock tube experiments at 900‒1321 K and 1.4‒2.0 atm. Our theoretical rate constants of OH + EF → Products agree well with the experimental results within 15% over the experimental temperature range of 900‒1321 K. Branching ratios for the five types of H-abstraction reactions were also determined from their individual site-specific rate constants.
    Citation
    Wu J, Khaled F, Ning H, Ma L, Farooq A, et al. (2017) Theoretical and Shock Tube Study of the Rate Constants for Hydrogen Abstraction Reactions of Ethyl Formate. The Journal of Physical Chemistry A. Available: http://dx.doi.org/10.1021/acs.jpca.7b06119.
    Sponsors
    The authors are very grateful to Dr. Lidong Zhang at University of Science and Technology of China and Dr. Peng Zhang at Hong Kong Polytechnic University for the discussion on rate constant calculations. We are also thankful for Shenzhen Supercomputing Center for providing computational facilities. This work is supported by National Natural Science Foundation of China (11502222) and Research Grants Council of the Hong Kong SAR, China (14234116). Shock tube experiments were carried out at King Abdullah University of Science and Technology (KAUST) and this work was funded by Competitive Center Funding (CCF) program at KAUST.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry A
    DOI
    10.1021/acs.jpca.7b06119
    PubMed ID
    28771354
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b06119
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpca.7b06119
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

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