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Theoretical study on the gas-phase reactions of ethyl butyrate with OH radicals at 298 K

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Abstract

Detailed theoretical investigation has been carried out on the mechanism, kinetics, and thermochemistry of the gas-phase reactions of CH3CH2CH2C(O)OCH2CH3 with OH radicals using a modern DFT functional. Reaction profiles are modeled with the formation of pre- and post-reactive complexes. Energetic calculations are made at M06-2X/6–31+G(d,p) level of theory. Intrinsic reaction coordinate calculation has also been performed to confirm the smooth transition from the reactant to product through the respective transition state. It has been established that the reaction proceeded via H-atom abstraction from the –CH2 position of ethyl butyrate. The calculated rate constant using canonical transition state theory is found to be in a reasonable agreement with the experimental data. Using group-balanced isodesmic reactions, the standard heats of formation of ethyl butyrate and radicals generated by H-atom abstraction are also reported for the first time. The branching ratios of the different reaction channels are also determined. The estimated atmospheric life time of ethyl butyrate is found to be 2.37 days.

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Acknowledgments

BKM is thankful to University Grant Commission (UGC), New Delhi for providing Dr. D. S. Kothari Post-doctoral Fellowship. HJS and NKG are thankful to Council of Scientific and Industrial Research (CSIR), New Delhi for providing financial assistance.

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Authors and Affiliations

  1. Department of Chemical Sciences, Tezpur University Tezpur, Napaam, 784028, Assam, India

    Ramesh Chandra Deka & Bhupesh Kumar Mishra

  2. Department of Chemistry, D. D. U. Gorakhpur University, Gorakhpur, 273009, Uttar Pradesh, India

    Nand Kishor Gour & Hari Ji Singh

Authors
  1. Nand Kishor Gour
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  2. Ramesh Chandra Deka
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  3. Hari Ji Singh
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  4. Bhupesh Kumar Mishra
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Correspondence to Bhupesh Kumar Mishra.

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Gour, N.K., Deka, R.C., Singh, H.J. et al. Theoretical study on the gas-phase reactions of ethyl butyrate with OH radicals at 298 K. Monatsh Chem 145, 1759–1767 (2014). https://doi.org/10.1007/s00706-014-1255-0

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  • DOI: https://doi.org/10.1007/s00706-014-1255-0

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