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).
Energetics and Kinetics of OH Initiated Multigenerational Autoxidation Reactions of Limonene and the Pinenes
L o a d i n g
Organization
United State Environmental Protection Agency - view all
Update frequencyunknown
Last updated4 days ago
Format
OverviewAir Quality ModelDensity functional theoryHighly Oxygenated MoleculesMonoterpene Autoxidationcomputational chemistry
Additional Information
KeyValue
Dcat Modified2021-12-31
Dcat Publisher NameU.S. EPA Office of Research and Development (ORD)
Guidhttps://doi.org/10.23719/1523046
