{
  "abstract": "A comprehensive theoretical study of the model Diels–Alder reaction between 2,3-dimethylbutadiene and E-2-phenyl-1-nitroethene was performed. This work uniquely combines experimentally measured kinetic isotope effects with DFT calculations. The results not only provide insight into the nature of the reaction under study but also provide information on how well different levels of theory can predict the key geometric parameters of the transition states of Diels–Alder reactions with the participation of carbodienes and conjugated nitroalkenes.",
  "abstract_shown": true,
  "affiliations": [
    "Cracow University of Technology, Faculty of Chemical Engineering and Technology, Warszawska 24, 31-155 Cracow, Poland"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Przemysław Woliński",
      "orcid": "0000-0001-5575-2179"
    },
    {
      "affs": [
        0
      ],
      "name": "Weronika Łącka",
      "orcid": "0009-0002-3616-0957"
    },
    {
      "affs": [
        0
      ],
      "name": "Radomir Jasiński",
      "orcid": "0000-0001-8555-6793"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/agf560bhs83zp.bib",
  "cited_by": 0,
  "doi": "10.3390/ijms27209223",
  "fulltext_url": null,
  "id": "agf560bhs83zp",
  "issns": [
    "1422-0067"
  ],
  "landing_url": "https://www.mdpi.com/1422-0067/27/20/9223",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1605|Organic Chemistry Cycloaddition Reactions"
    ]
  ],
  "openalex": "W7222952836",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-17",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/agf560bhs83zp.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:57Z",
      "native_id": "10.3390/ijms27209223",
      "source": "crossref",
      "url": "https://www.mdpi.com/1422-0067/27/20/9223"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Organic Chemistry Cycloaddition Reactions",
      "subfield": "organic"
    }
  ],
  "title": "A Comprehensive View on the Molecular Mechanism of the Diels–Alder Reaction Between 2,3-Dimethylbutadiene and E-2-Phenyl-1-Nitroethene: CDFT/ELF, 14C Kinetic Isotope Effects, Electron Density Transfers, Reaction Profiles and BET Analyses",
  "title_text": "A Comprehensive View on the Molecular Mechanism of the Diels–Alder Reaction Between 2,3-Dimethylbutadiene and E-2-Phenyl-1-Nitroethene: CDFT/ELF, 14C Kinetic Isotope Effects, Electron Density Transfers, Reaction Profiles and BET Analyses",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:57Z",
  "url": "https://research.draconitic.com/paper/agf560bhs83zp",
  "venue": "International Journal of Molecular Sciences",
  "versions": []
}