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Computational study on mechanisms of C2H5O2+OH reaction and properties of C2H5O3H complex

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Abstract

A comprehensive theoretical study on the bimolecular reaction of C2H5O2 with OH radicals was performed at the CCSD(T)/6-311++G(2df,2p)//B3LYP/6-311+G(d,p) level of theory. The calculation results show that C2H5O2 + OH reaction proceeds on both the singlet and the triplet potential energy surfaces(PESs). On the singlet PES, the favorable pathway is the addition of OH radical to the terminal oxygen atom of C2H5O2 radical, leading to the formation of trioxide C2H5O3H with a barrierless process. Then, the trioxide directly decomposes to the products C2H5O and HO2 radicals. On the triplet PES, the predominant pathways are α and β hydrogen atom abstractions of C2H5O2 radical by OH radical-forming products 3CH3CHO2+H2O and 3CH2CH2O2+H2O, and the corresponding barriers are 12.02(3TS8) and 19.19 kJ/mol(3TS9), respectively. In addition, the comprehensive properties of trioxide C2H5O3H were investigated for the first time. The results indicate that the trioxide complex RC1 can exist stably in the atmosphere owing to a significantly large and negative enthalpy of formation(‒118.44 kJ/mol) as well as a high first excitation energy(5.94 eV).

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Authors and Affiliations

  1. Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an, 710119, P. R. China

    Yanli Liu, Long Chen, Dongping Chen, Weina Wang, Fengyi Liu & Wenliang Wang

Authors
  1. Yanli Liu
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  2. Long Chen
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  3. Dongping Chen
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  4. Weina Wang
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  5. Fengyi Liu
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  6. Wenliang Wang
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Corresponding author

Correspondence to Wenliang Wang.

Additional information

Supported by the National Natural Science Foundation of China(Nos.21473108, 21473107) and the Fundamental Research Funds for the Central Universities of China(No.GK201603035).

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Liu, Y., Chen, L., Chen, D. et al. Computational study on mechanisms of C2H5O2+OH reaction and properties of C2H5O3H complex. Chem. Res. Chin. Univ. 33, 623–630 (2017). https://doi.org/10.1007/s40242-017-7055-4

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  • DOI: https://doi.org/10.1007/s40242-017-7055-4

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