{
  "abstract": "The gas phase reaction of myrtenal with OH radicals has been studied experimentally and theoretically. Experiments were carried out in a flow reactor, coupled with the pulsed laser photolysis - laser induced fluorescence technique, at around 9 mbar and at temperatures ranging from 279 to 360 K. The total absolute rate constant kr was well fitted using the modified Arrhenius expression: . Electronic structure calculations were performed using density functional theory (DFT) at the M06-2X/6-311+G(d,p) level of theory. Theoretical rate constant calculations were carried out in the temperature range of 278-1000 K, using canonical variational transition state theory with small curvature tunnelling method (CVT/SCT). OH-addition to the more substituted carbon atom of the CC double bond was found to be the dominant reaction pathway, whereas OH-addition to the less substituted carbon atom of the CC double bond becomes significant only at the highest temperatures. H-abstraction from the formyl group accounts for about 25-30% within the explored temperature range. The global theoretical rate constant kCVT/SCT agrees with experimental findings within a factor of 2 to 3 and is well represented by the following expression: . The calculated global rate constant temperature dependence, however, decreases significantly for T ≥ 350 K, depicting a curvature which agrees qualitatively with the experimental results. Further investigation of the fate of OH + myrtenal products in the presence of O2, HO2, NO and NO2 leads to the final production of CO and 6,6-dimethyl-bicyclo[3.1.1]heptane-2,-3-diol. The atmospheric lifetime of myrtenal with OH radicals is estimated to range within 4-9 hours. Indoors, myrtenal could be chemically generated in poorly ventilated spaces subject to significant internal sources of terpenes like α-pinene.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "name": "Angappan Mano Priya"
    },
    {
      "name": "Hamza Jebeniani"
    },
    {
      "name": "Amina Meslem"
    },
    {
      "name": "Gisèle El Dib"
    },
    {
      "name": "André Canosa"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5hzwnqsffdqf3.bib",
  "cited_by": 0,
  "doi": "10.1039/d6cp01182a",
  "fulltext_url": null,
  "id": "5hzwnqsffdqf3",
  "issns": [
    "1463-9076",
    "1463-9084"
  ],
  "landing_url": "https://hal.science/hal-05747107v1",
  "language": "en",
  "licence": "CC-BY-NC-4.0",
  "licence_label": "CC BY-NC 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.phys"
    ],
    [
      "openalex",
      "1902|Atmospheric chemistry and aerosols"
    ]
  ],
  "openalex": "W7207800956",
  "pdf_url": "https://hal.science/hal-05747107/document",
  "pmcid": null,
  "pmid": "42689451",
  "published": "2026-09-03",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/5hzwnqsffdqf3.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:01Z",
      "native_id": "hal-05747107",
      "source": "hal",
      "url": "https://hal.science/hal-05747107v1"
    }
  ],
  "subjects": [
    {
      "field": "earth",
      "origin": "openalex:1902|Atmospheric chemistry and aerosols",
      "subfield": "atmospheric"
    }
  ],
  "title": "Mechanistic elucidation and temperature-dependent kinetics of gas phase OH radical reactions with myrtenal: a combined theoretical and experimental investigation",
  "title_text": "Mechanistic elucidation and temperature-dependent kinetics of gas phase OH radical reactions with myrtenal: a combined theoretical and experimental investigation",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:01Z",
  "url": "https://research.draconitic.com/paper/5hzwnqsffdqf3",
  "venue": "Physical Chemistry Chemical Physics",
  "versions": []
}