Data for "Pathways to highly oxidized products in the d3-carene + OH system"

Oxidation of the monoterpene Δ3-carene (C10H16) is a potentially important and under-studied source of atmospheric secondary organic aerosol (SOA). We present chamber-based measurements of the speciated gas and particle phases during photochemical oxidation of Δ3-carene. We find evidence of highly oxidized organic molecules (HOM) in the gas phase and relatively low volatility SOA dominated by C7-C10 species. We then use computational methods to develop the first stages of a Δ3-carene photochemical oxidation mechanism and explain some of our measured compositions. We find that alkoxy bond scission of the cyclohexyl ring likely leads to efficient HOM formation, in line with previous studies. We also find a surprising role for the abstraction of primary hydrogens from methyl groups, which has been calculated to be rapid in the α-pinene system, and suggest more research is required to determine if this is more general to other systems and a feature of autoxidation. This work develops a more comprehensive view of Δ3-carene photochemical oxidation products via measurements and lays out a suggested mechanism of oxidation via computationally derived rate coefficients. This dataset is not publicly accessible because: Non-EPA data. It can be accessed through the following means: Please contact Joel Thornton at: thornton@atmos.uw.edu. Format: text files. This dataset is associated with the following publication: D'Ambro, E., N. Hyttinen, K. Møller, S. Iyer, R. Otkjær, D. Bell, J. Liu, F. Lopez-Hilfiker, S. Schobesberger, J. Shilling, A. Zelenyuk, H. Kjaergaard, J. Thornton, and T. Kurten. Pathways to highly oxidized products in the Δ3-Carene + OH system. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 56(4): 2213-2224, (2022).

                                            [
  "020:00"
]
                                        

                                            {
  "fn": "Emma D'Ambro",
  "hasEmail": "mailto:dambro.emma@epa.gov"
}
                                        

                                            []
                                        

                                            [
  "Biogenic Volatile Organic Compound",
  "Chemical Ionization Mass Spectrometry",
  "Computational Rate Calculations",
  "secondary organic aerosol (SOA)"
]
                                        

                                            [
  "020:000"
]
                                        

                                            {
  "name": "U.S. EPA Office of Research and Development (ORD)",
  "subOrganizationOf": {
    "name": "U.S. Environmental Protection Agency",
    "subOrganizationOf": {
      "name": "U.S. Government"
    }
  }
}
                                        

                                            [
  "https://doi.org/10.1021/acs.est.1c06949"
]
                                        

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