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    A theoretical kinetic study on the reaction of atomic bromine with toluene

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    Toluene-Theory-revised-final-unhighlighted.pdf
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    Description:
    Accepted manuscript
    Embargo End Date:
    2021-11-05
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    Type
    Article
    Authors
    Giri, Binod cc
    Roscoe, John M. cc
    Szőri, Milán cc
    Farooq, Aamir cc
    KAUST Department
    Chemical Kinetics & Laser Sensors Laboratory
    Clean Combustion Research Center
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2020-11-05
    Embargo End Date
    2021-11-05
    Submitted Date
    2020-06-13
    Permanent link to this record
    http://hdl.handle.net/10754/665868
    
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    Abstract
    The reaction of Br atoms with toluene was investigated by employing various quantum chemical methods and statistical rate theory calculations. Various composite methods such as CBS-QB3, G3, and G4 were used to obtain the energy profiles of the Br + toluene reaction. Further single-point calculations of the stationary points were performed at the CCSD(T)/cc-pV(D,T)Z level of theory using B3LYP/cc-pVTZ and MP2/aug-cc-pVDZ optimized geometries. Our calculations revealed several reaction pathways in the potential energy surface of the Br + toluene reaction. However, the reaction pathway that abstracts hydrogen atoms from the methyl site of toluene was found to be energetically the most favorable. This reaction pathway appears to proceed via a complex forming mechanism, similar to that seen in the reactions of cyclic ethers with Br atoms. Our calculations reveal that the reaction of a Br atom with toluene proceeds exclusively via intermediate complexes in an overall endothermic addition-elimination mechanism. Based on the ab initio results, the standard enthalpies of formation of the product radicals and the rate coefficients for the relevant reaction pathways are computed. The calculated values of the enthalpy of formation are found to match excellently with the available literature data. Lowering the barrier height of hydrogen abstraction reaction at the methyl site by less than 4 kJ/mol, the calculated rate coefficients, kov(T) = 1.36 × 10–23 T3.687 exp(−4.57 K/T) cm3 molecule–1 s–1, reproduced the experimental data excellently from 200 to 500 K.
    Citation
    Giri, B. R., Roscoe, J. M., Szőri, M., & Farooq, A. (2020). A theoretical kinetic study on the reaction of atomic bromine with toluene. International Journal of Chemical Kinetics. doi:10.1002/kin.21451
    Sponsors
    Research reported in this work was funded by King Abdullah University of Science and Technology (KAUST). This research was also supported by the European Union and the Hungarian State, co-financed by the European Regional Development Fund in the framework of the GINOP-2.3.4-15-2016-00004 project, aimed to promote cooperation between higher education and industry.
    Publisher
    Wiley
    Journal
    International Journal of Chemical Kinetics
    DOI
    10.1002/kin.21451
    Additional Links
    https://onlinelibrary.wiley.com/doi/10.1002/kin.21451
    ae974a485f413a2113503eed53cd6c53
    10.1002/kin.21451
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

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