Water Inside the Carbon Cage—H2O@C60 and Related Fullerene Structures: Synthesis, Experimental Characterization, Computational Insights, and Future Perspectives
- 1Department of Pharmaceutical Chemistry and Biomaterials, Faculty of Pharmacy, Medical University of Warsaw, 1 Banacha Str., 02-093 Warsaw, Poland
- 2Department of Organic and Physical Chemistry, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland
- 3Department 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
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.
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BibTeX
@article{zielinskapisklak2026water,
title = {{Water Inside the Carbon Cage—H2O@C60 and Related Fullerene Structures: Synthesis, Experimental Characterization, Computational Insights, and Future Perspectives}},
author = {Monika Zielińska-Pisklak and Zuzanna Kuś and Marcin Gackowski and Łukasz Szeleszczuk},
journal = {International journal of molecular sciences},
year = {2026},
month = oct,
doi = {10.3390/ijms27198835},
url = {https://europepmc.org/article/PMC/PMC13665373},
note = {CC BY},
}
RIS
TY - JOUR
TI - Water Inside the Carbon Cage—H2O@C60 and Related Fullerene Structures: Synthesis, Experimental Characterization, Computational Insights, and Future Perspectives
AU - Monika Zielińska-Pisklak
AU - Zuzanna Kuś
AU - Marcin Gackowski
AU - Łukasz Szeleszczuk
PY - 2026
DA - 2026/10/01
JO - International journal of molecular sciences
DO - 10.3390/ijms27198835
UR - https://europepmc.org/article/PMC/PMC13665373
AB - 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.
SN - 1422-0067
ER -