Energetics and Kinetics of OH Initiated Multigenerational Autoxidation Reactions of Limonene and the Pinenes

Description

The data describe the energetics and kinetics of first and second generation OH initiated autoxidation reactions (H shifts and endo cyclizations) for limonene, alpha-pinene and beta-pinene. Ring opening reactions are quantified for the pinenes because only the ring opened products are capable of autoxidizing. Rate constants are computed for all plausible 1st and 2nd generation autoxidation reactions. This dataset is associated with the following publication: Piletic, I., and T. Kleindienst. Rates and Yields of Unimolecular Reactions Producing Highly Oxidized Peroxy Radicals in the OH-Induced Autoxidation of α-Pinene, β-Pinene, and Limonene. JOURNAL OF PHYSICAL CHEMISTRY A. American Chemical Society, Washington, DC, USA, 126(1): 88-100, (2021).

Resources

Name Format Description Link
53 Summary_2021-09-03_RxnTables.xlsx https://pasteur.epa.gov/uploads/10.23719/1523046/Summary_2021-09-03_RxnTables.xlsx
53 Summary_2021-09-01_Monoterpene-OO_RingClosure.xlsx https://pasteur.epa.gov/uploads/10.23719/1523046/Summary_2021-09-01_Monoterpene-OO_RingClosure.xlsx
33 Figures5.pdf https://pasteur.epa.gov/uploads/10.23719/1523046/Figures5.pdf
53 Summary_2021-11-22_MonoterpeneOO_Rxns.xlsx https://pasteur.epa.gov/uploads/10.23719/1523046/Summary_2021-11-22_MonoterpeneOO_Rxns.xlsx
53 Summary_2021-10-13_Monoterpene-OO_RingClosure.xlsx https://pasteur.epa.gov/uploads/10.23719/1523046/Summary_2021-10-13_Monoterpene-OO_RingClosure.xlsx
53 Summary_2021-08-25_PineneRingOpening.xlsx https://pasteur.epa.gov/uploads/10.23719/1523046/Summary_2021-08-25_PineneRingOpening.xlsx
53 Summary_2021-07-23_MonoterpeneOO_2ndGenRxns.xlsx https://pasteur.epa.gov/uploads/10.23719/1523046/Summary_2021-07-23_MonoterpeneOO_2ndGenRxns.xlsx
53 Summary_2021-07-21_MonoterpeneOO_1stGenRxns.xlsx https://pasteur.epa.gov/uploads/10.23719/1523046/Summary_2021-07-21_MonoterpeneOO_1stGenRxns.xlsx

Tags

  • air-quality-model
  • density-functional-theory
  • highly-oxygenated-molecules
  • computational-chemistry
  • monoterpene-autoxidation

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