Energetics and Kinetics of OH Initiated Multigenerational Autoxidation Reactions of Limonene and the Pinenes
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).
Complete Metadata
| accessLevel | public |
|---|---|
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[
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| contactPoint |
{
"fn": "Ivan Piletic",
"hasEmail": "mailto:piletic.ivan@epa.gov"
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| describedBy | https://pasteur.epa.gov/uploads/10.23719/1523046/documents/COMPCHEMDataDictionary.docx |
| describedByType | application/vnd.openxmlformats-officedocument.wordprocessingml.document |
| 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). |
| distribution |
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| identifier | https://doi.org/10.23719/1523046 |
| keyword |
[
"Air Quality Model",
"Density functional theory",
"Highly Oxygenated Molecules",
"Monoterpene Autoxidation",
"computational chemistry"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2021-12-31 |
| programCode |
[
"020:000"
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|
| publisher |
{
"name": "U.S. EPA Office of Research and Development (ORD)",
"subOrganizationOf": {
"name": "U.S. Environmental Protection Agency",
"subOrganizationOf": {
"name": "U.S. Government"
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|
| references |
[
"https://doi.org/10.1021/acs.jpca.1c07961"
]
|
| rights |
null
|
| title | Energetics and Kinetics of OH Initiated Multigenerational Autoxidation Reactions of Limonene and the Pinenes |
