{
  "abstract": "The encapsulation of a single water molecule inside C60 has established H2O@C60 as a benchmark system for investigating molecular behavior under precisely defined subnanometer confinement. This review integrates advances in the synthesis, experimental characterization, theoretical description, and emerging applications of H2O@C60 and selected related water-containing fullerenes. Particular attention is given to molecular-surgery strategies, in which the fullerene cage is opened, loaded with water, and subsequently reconstructed, as well as to improvements that have increased encapsulation and cage-closure efficiencies and enabled isotopically labeled and heterofullerene derivatives. Structural, nuclear magnetic resonance, infrared, terahertz, neutron-scattering, dielectric, photoelectron, and single-molecule transport studies collectively show that the C60 framework remains highly rigid, while the confined water molecule retains pronounced translational, rotational, vibrational, and nuclear-spin dynamics. At the same time, weak but measurable host–guest interactions produce symmetry breaking, rotational-level splitting, electrostatic screening, modified vibrational responses, and environment-dependent ortho–para conversion. Computational studies, ranging from density functional and correlated wave-function methods to multidimensional quantum-dynamical and molecular-dynamics approaches, have been essential for interpreting these observations and defining the underlying potential-energy landscape. Related systems, including H2O@C70, H2O@C59N, charged azafullerenes, and isotopically substituted endofullerenes, provide routes to tune cage geometry and electrostatic interactions. Although technological applications remain largely at the proof-of-principle stage, these systems offer promising platforms for quantum spectroscopy, molecular electronics, and the rational design of functional host–guest nanomaterials.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Pharmaceutical Chemistry and Biomaterials, Faculty of Pharmacy, Medical University of Warsaw, 1 Banacha Str., 02-093 Warsaw, Poland",
    "Department of Organic and Physical Chemistry, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland",
    "Department of Toxicology and Bromatology, Faculty of Pharmacy, L. Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, 2 Jurasza Str., 85-089 Bydgoszcz, Poland"
  ],
  "article_type": "review article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Monika Zielińska-Pisklak",
      "orcid": "0000-0002-4457-6381"
    },
    {
      "affs": [
        1
      ],
      "name": "Zuzanna Kuś"
    },
    {
      "affs": [
        2
      ],
      "name": "Marcin Gackowski",
      "orcid": "0000-0001-9176-7108"
    },
    {
      "affs": [
        1
      ],
      "name": "Łukasz Szeleszczuk",
      "orcid": "0000-0002-5302-3797"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4x2ve2f9032fd.bib",
  "cited_by": 0,
  "doi": "10.3390/ijms27198835",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13665373/?tool=EBI",
  "id": "4x2ve2f9032fd",
  "issns": [
    "1422-0067"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13665373",
  "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": [
    [
      "openalex",
      "1605|Fullerene Chemistry and Applications"
    ]
  ],
  "openalex": "W7220368353",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13665373/pdf/?tool=EBI",
  "pmcid": "PMC13665373",
  "pmid": null,
  "published": "2026-10-01",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/4x2ve2f9032fd.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:31Z",
      "native_id": "PMC:PMC13665373",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13665373"
    },
    {
      "first_seen": "2026-10-30T12:18:55Z",
      "native_id": "10.3390/ijms27198835",
      "source": "crossref",
      "url": "https://www.mdpi.com/1422-0067/27/19/8835"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Fullerene Chemistry and Applications",
      "subfield": "organic"
    }
  ],
  "title": "Water Inside the Carbon Cage—H2O@C60 and Related Fullerene Structures: Synthesis, Experimental Characterization, Computational Insights, and Future Perspectives",
  "title_text": "Water Inside the Carbon Cage—H2O@C60 and Related Fullerene Structures: Synthesis, Experimental Characterization, Computational Insights, and Future Perspectives",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:55Z",
  "url": "https://research.draconitic.com/paper/4x2ve2f9032fd",
  "venue": "International journal of molecular sciences",
  "versions": []
}