{
  "abstract": "Poly(trimethylene ether) glycol (PO3G) is a relevant biobased polyether whose combination of terminal hydroxyl groups and ether linkages enables multiple competing gas-phase dissociation pathways, yet its energy-dependent collision-induced dissociation (CID) remains poorly understood at the mechanistic level. Here, the protonated PO3G dimer (m/z 135) was investigated by energy-resolved mass spectrometry (ERMS) and high-level quantum chemical calculations, focusing on the main first-order fragments at m/z 117, 77, and 59. The lowest energy pathways identified presented barriers of 164.7, 176.7, and 187.3 kJ/mol, respectively, a progression qualitatively consistent with the experimental fragmentation trends. The calculations further suggest that kinetically accessible structures may differ from the thermodynamically most stable products. In particular, a protonated epoxide intermediate provides a lower-energy route to m/z 59 than the formation of protonated allyl alcohol previously suggested by automated spectral prediction approaches. A semiquantitative energy transfer model was used to assess the compatibility of the calculated barriers with the experimentally accessible collision-energy range. Within the limitations of this qualitative treatment, the combined results constrain plausible first-order dissociation pathways and provide a mechanistic framework for future quantitative studies based on precursor internal-energy distributions and RRKM kinetics.",
  "abstract_shown": true,
  "affiliations": [
    "Institute of Chemistry, Universidade Estadual de Campinas (UNICAMP), Campinas, São Paulo13083-970, Brazil.",
    "Chemyunion LTDA, Sorocaba, São Paulo18087-101, Brazil."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Vinicius Kuchenbecker",
      "orcid": "0009-0001-2984-0260"
    },
    {
      "affs": [
        0
      ],
      "name": "Nelson H Morgon"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dre6t8ctpynz3.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jpca.6c04525",
  "fulltext_url": "https://europepmc.org/articles/PMC13700093",
  "id": "dre6t8ctpynz3",
  "issns": [
    "1089-5639",
    "1520-5215"
  ],
  "landing_url": "https://europepmc.org/article/MED/42911014",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters"
    ],
    [
      "heading",
      "Article"
    ],
    [
      "openalex",
      "1607|Mass Spectrometry Techniques and Applications"
    ]
  ],
  "openalex": "W7221168052",
  "pdf_url": "https://europepmc.org/articles/PMC13700093?pdf=render",
  "pmcid": "PMC13700093",
  "pmid": "42911014",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/dre6t8ctpynz3.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:14Z",
      "native_id": "MED:42911014",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42911014"
    },
    {
      "first_seen": "2026-10-30T12:20:36Z",
      "native_id": "PMC13700093",
      "source": "pmc",
      "url": "https://doi.org/10.1021/acs.jpca.6c04525"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1607|Mass Spectrometry Techniques and Applications",
      "subfield": "physical"
    }
  ],
  "title": "Unveiling the Collision-Induced Dissociation Pathways of Protonated PO3G Dimer: An Integrated Energy-Resolved MS and Quantum Chemical Study.",
  "title_text": "Unveiling the Collision-Induced Dissociation Pathways of Protonated PO3G Dimer: An Integrated Energy-Resolved MS and Quantum Chemical Study.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:36:34Z",
  "url": "https://research.draconitic.com/paper/dre6t8ctpynz3",
  "venue": "The journal of physical chemistry. A",
  "versions": []
}