{
  "abstract": "Oxygen anion O− is an important radical in atmospheric, combustion, and biological chemistry. How solvation affects its reaction with haloalkane remains elusive. Here, we report a quantum chemistry calculation on the potential energy profiles of microhydrated O−(H2O)n = 0–3 anions and methyl iodide in the gas phase. The reactive nature of O− leads to multiple product channels, including the halogen abstraction (XA), SN2, proton transfer (PT), hydrogen atom transfer (HAT) pathways, and three post‐HAT pathways, namely the oxygen insertion (OxIn), HAT&PT, and HAT&XA pathways. Higher hydration levels increase both barriers and reaction enthalpies across pathways, but the differential shifts reorder the barrier heights. The OxIn pathway leading to CH2OH + I− is predicted to be the dominant product channel. This is in sharp contrast to conventional closed‐shell ion reactions where the SN2 pathway prevails. Adding water molecules to O− leads to two exothermic SN2 products, CH3O and CH3OH + I−. Remarkably, the formed CH3O, CH2OH, and CH3OH species, with or without water molecules and I− ions, can convert to each other via proton and hydrogen atom transfer. This work elucidates how individual solvent molecules affect the competing radical ion–molecule pathways, offering mechanistic insights into radical‐induced C─H bond activation in hydrocarbons.",
  "abstract_shown": true,
  "affiliations": [
    "Key Laboratory of Cluster Science of Ministry of Education School of Chemistry and Chemical Engineering Beijing Institute of Technology Beijing China"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Xulin Gong"
    },
    {
      "affs": [
        0
      ],
      "name": "Xiangyu Wu"
    },
    {
      "affs": [
        0
      ],
      "name": "Jing Xie"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ajsfrwp356cjj.bib",
  "cited_by": 0,
  "doi": "10.1002/ceur.70366",
  "fulltext_url": "https://doi.org/10.1002/ceur.70366",
  "id": "ajsfrwp356cjj",
  "issns": [
    "2751-4765"
  ],
  "landing_url": "https://doi.org/10.1002/ceur.70366",
  "language": "en",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "lcc",
      "QD1-999"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7223106568",
  "pdf_url": "https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/ceur.70366",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-26",
  "publisher": "Wiley-VCH",
  "ris": "https://research.draconitic.com/paper/ajsfrwp356cjj.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T13:47:30Z",
      "native_id": "6577af6e02b34918b0b0d85cd6cf37dd",
      "source": "doaj",
      "url": "https://doi.org/10.1002/ceur.70366"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Microhydration Affects the Competing Product Channels of Oxygen Anion Radical Reacting With Methyl Iodide in Gas Phase",
  "title_text": "Microhydration Affects the Competing Product Channels of Oxygen Anion Radical Reacting With Methyl Iodide in Gas Phase",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T13:47:30Z",
  "url": "https://research.draconitic.com/paper/ajsfrwp356cjj",
  "venue": "ChemistryEurope",
  "versions": []
}