{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T04:48:03Z","timestamp":1791953283315,"version":"4.3.4"},"reference-count":125,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T00:00:00Z","timestamp":1790985600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Int. J. Mol. Sci.","IJMS"],"abstract":"<jats:p>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\u2013guest interactions produce symmetry breaking, rotational-level splitting, electrostatic screening, modified vibrational responses, and environment-dependent ortho\u2013para 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\u2013guest nanomaterials.<\/jats:p>","DOI":"10.3390\/ijms27198835","type":"journal-article","created":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T12:31:31Z","timestamp":1791203491000},"page":"8835","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Water Inside the Carbon Cage\u2014H2O@C60 and Related Fullerene Structures: Synthesis, Experimental Characterization, Computational Insights, and Future Perspectives"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4457-6381","authenticated-orcid":false,"given":"Monika","family":"Zieli\u0144ska-Pisklak","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry and Biomaterials, Faculty of Pharmacy, Medical University of Warsaw, 1 Banacha Str., 02-093 Warsaw, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zuzanna","family":"Ku\u015b","sequence":"additional","affiliation":[{"name":"Department of Organic and Physical Chemistry, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9176-7108","authenticated-orcid":false,"given":"Marcin","family":"Gackowski","sequence":"additional","affiliation":[{"name":"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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5302-3797","authenticated-orcid":false,"given":"\u0141ukasz","family":"Szeleszczuk","sequence":"additional","affiliation":[{"name":"Department of Organic and Physical Chemistry, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,10,3]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1038\/318162a0","article-title":"C60: Buckminsterfullerene","volume":"318","author":"Kroto","year":"1985","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1038\/347354a0","article-title":"Solid C60: A New Form of Carbon","volume":"347","author":"Lamb","year":"1990","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"1138","DOI":"10.1002\/anie.199311381","article-title":"The Chemistry of the Fullerenes: An Overview","volume":"32","author":"Hirsch","year":"1993","journal-title":"Angew. Chem. Int. Ed. Engl."},{"key":"ref_4","doi-asserted-by":"crossref","unstructured":"Dresselhaus, M.S., Dresselhaus, G., and Eklund, P.C. (1996). Science of Fullerenes and Carbon Nanotubes: Their Properties and Applications, Elsevier.","DOI":"10.1016\/B978-012221820-0\/50013-7"},{"key":"ref_5","doi-asserted-by":"crossref","unstructured":"Hirsch, A., and Brettreich, M. (2005). Fullerenes: Chemistry and Reactions, Wiley.","DOI":"10.1002\/3527603492"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"5989","DOI":"10.1021\/cr300297r","article-title":"Endohedral Fullerenes","volume":"113","author":"Popov","year":"2013","journal-title":"Chem. Rev."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1126\/science.271.5247.317","article-title":"Covalent Fullerene Chemistry","volume":"271","author":"Diederich","year":"1996","journal-title":"Science"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"519","DOI":"10.1021\/ar970210p","article-title":"Fulleropyrrolidines: A Family of Full-Fledged Fullerene Derivatives","volume":"31","author":"Prato","year":"1998","journal-title":"Acc. Chem. Res."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"2527","DOI":"10.1021\/cr9701039","article-title":"C(60)-Based Electroactive Organofullerenes","volume":"98","author":"Illescas","year":"1998","journal-title":"Chem. Rev."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"5191","DOI":"10.1021\/cr050561e","article-title":"Heterofullerenes","volume":"106","author":"Vostrowsky","year":"2006","journal-title":"Chem. Rev."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"982","DOI":"10.1016\/j.crci.2006.01.004","article-title":"Addition Reactions of Fullerenes","volume":"9","author":"Taylor","year":"2006","journal-title":"Comptes Rendus Chim."},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Taylor, R. (1999). Lecture Notes on Fullerene Chemistry: A Handbook for Chemists, Imperial College P.","DOI":"10.1142\/p088"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"1097","DOI":"10.1039\/a700080d","article-title":"[60]Fullerene Chemistry for Materials Science Applications","volume":"7","author":"Prato","year":"1997","journal-title":"J. Mater. Chem."},{"key":"ref_14","doi-asserted-by":"crossref","unstructured":"Guldi, D.M., and Martin, N. (2002). Fullerenes: From Synthesis to Optoelectronic Properties, Springer. Developments in Fullerene Science.","DOI":"10.1007\/978-94-015-9902-3"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"843","DOI":"10.1088\/0034-4885\/63\/6\/201","article-title":"Endohedral Metallofullerenes","volume":"63","author":"Shinohara","year":"2000","journal-title":"Rep. Prog. Phys."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1038\/43415","article-title":"Small-Bandgap Endohedral Metallofullerenes in High Yield and Purity","volume":"401","author":"Stevenson","year":"1999","journal-title":"Nature"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1038\/366123a0","article-title":"Atoms in Carbon Cages: The Structure and Properties of Endohedral Fullerenes","volume":"366","author":"Bethune","year":"1993","journal-title":"Nature"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"7723","DOI":"10.1039\/c2cs35214a","article-title":"Current Status and Future Developments of Endohedral Metallofullerenes","volume":"41","author":"Lu","year":"2012","journal-title":"Chem. Soc. Rev."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"8031","DOI":"10.1039\/c2cc32568c","article-title":"Bonding between Strongly Repulsive Metal Atoms: An Oxymoron Made Real in a Confined Space of Endohedral Metallofullerenes","volume":"48","author":"Popov","year":"2012","journal-title":"Chem. Commun."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"032322","DOI":"10.1103\/PhysRevA.65.032322","article-title":"Fullerene-Based Electron-Spin Quantum Computer","volume":"65","author":"Harneit","year":"2002","journal-title":"Phys. Rev. A"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"258","DOI":"10.1002\/poc.3245","article-title":"Endohedral Fullerenes: The Importance of Electronic, Size and Shape Complementarity between the Carbon Cages and the Corresponding Encapsulated Clusters","volume":"27","author":"Li","year":"2014","journal-title":"J. Phys. Org. Chem."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"194306","DOI":"10.1063\/1.4873343","article-title":"Nuclear Spin Conversion of Water inside Fullerene Cages Detected by Low-Temperature Nuclear Magnetic Resonance","volume":"140","author":"Mamone","year":"2014","journal-title":"J. Chem. Phys."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"238","DOI":"10.1126\/science.1106185","article-title":"Encapsulation of Molecular Hydrogen in Fullerene C60 by Organic Synthesis","volume":"307","author":"Komatsu","year":"2005","journal-title":"Science"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"6642","DOI":"10.1039\/D0SC02507K","article-title":"Noble Gas Endohedral Fullerenes","volume":"11","author":"Jalife","year":"2020","journal-title":"Chem. Sci."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1016\/j.jmgm.2015.08.009","article-title":"On Novel Magnetic Probe for Fullerene Characterization: Theoretical Studies on NMR Parameters of Free and Confined in Fullerenes HD and H2 Molecules","volume":"62","author":"Jankowska","year":"2015","journal-title":"J. Mol. Graph. Model."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1016\/j.ccr.2004.11.017","article-title":"Electronic Structures and Spectral Properties of Endohedral Fullerenes","volume":"249","author":"Guha","year":"2005","journal-title":"Coord. Chem. Rev."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"953","DOI":"10.1038\/nchem.2563","article-title":"The Dipolar Endofullerene HF@C60","volume":"8","author":"Krachmalnicoff","year":"2016","journal-title":"Nat. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"5337","DOI":"10.1002\/anie.200601241","article-title":"Carbon Monoxide Inside an Open-Cage Fullerene","volume":"45","author":"Iwamatsu","year":"2006","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"13996","DOI":"10.1021\/ja805579m","article-title":"Putting Ammonia into a Chemically Opened Fullerene","volume":"130","author":"Whitener","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"6338","DOI":"10.1021\/ja901383r","article-title":"Methane in an Open-Cage [60]Fullerene","volume":"131","author":"Whitener","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1038\/s42004-022-00738-9","article-title":"Synthesis of Endohedral Fullerenes by Molecular Surgery","volume":"5","author":"Bloodworth","year":"2022","journal-title":"Commun. Chem."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1038\/329529a0","article-title":"The Stability of the Fullerenes Cn, with n = 24, 28, 32, 36, 50, 60 and 70","volume":"329","author":"Kroto","year":"1987","journal-title":"Nature"},{"key":"ref_33","unstructured":"Fowler, P.W., and Manolopoulos, D.E. (1995). An Atlas of Fullerenes, Clarendon Press."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"6083","DOI":"10.1039\/b811738a","article-title":"Surgery of Fullerenes","volume":"44","author":"Murata","year":"2008","journal-title":"Chem. Commun."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"855","DOI":"10.1038\/ncomms1853","article-title":"Closed Network Growth of Fullerenes","volume":"3","author":"Dunk","year":"2012","journal-title":"Nat. Commun."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"613","DOI":"10.1126\/science.1206376","article-title":"A Single Molecule of Water Encapsulated in Fullerene C60","volume":"333","author":"Kurotobi","year":"2011","journal-title":"Science"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"12894","DOI":"10.1073\/pnas.1210790109","article-title":"Quantum Rotation of Ortho and Para-Water Encapsulated in a Fullerene Cage","volume":"109","author":"Beduz","year":"2012","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"11793","DOI":"10.1039\/C7CP00906B","article-title":"NMR of Molecular Endofullerenes Dissolved in a Nematic Liquid Crystal","volume":"19","author":"Wickens","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"012012","DOI":"10.1088\/1742-6596\/1984\/1\/012012","article-title":"THz and IR Spectroscopy of Endofullerene H2O@C60","volume":"1984","author":"Melentev","year":"2021","journal-title":"J. Phys. Conf. Ser."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"18329","DOI":"10.1038\/s41598-020-74972-3","article-title":"Rotational Coherence of Encapsulated Ortho and Para Water in Fullerene-C60 Revealed by Time-Domain Terahertz Spectroscopy","volume":"10","author":"Zhukov","year":"2020","journal-title":"Sci. Rep."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1039\/C3CC46683C","article-title":"A Cubic Dipole Lattice of Water Molecules Trapped inside Carbon Cages","volume":"50","author":"Aoyagi","year":"2014","journal-title":"Chem. Commun."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"031307","DOI":"10.1063\/5.0286718","article-title":"Spectroscopy of Non-Metallic C60 Endofullerenes","volume":"6","author":"Bacanu","year":"2025","journal-title":"Chem. Phys. Rev."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.cplett.2012.03.025","article-title":"Orientational Relaxation of Water Trapped inside C60 Fullerenes","volume":"534","author":"Bucher","year":"2012","journal-title":"Chem. Phys. Lett."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"13037","DOI":"10.1039\/C4CC06198E","article-title":"An Optimised Scalable Synthesis of H2O@C60 and a New Synthesis of H2@C60","volume":"50","author":"Krachmalnicoff","year":"2014","journal-title":"Chem. Commun."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"081103","DOI":"10.1063\/1.3080163","article-title":"Rotor in a Cage: Infrared Spectroscopy of an Endohedral Hydrogen-Fullerene Complex","volume":"130","author":"Mamone","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref_46","doi-asserted-by":"crossref","unstructured":"Zieli\u0144ska-Pisklak, M., Jakubiec, A., Szeleszczuk, \u0141., and Gackowski, M. (2025). Germanium in Carbon Fullerenes: Quantum-Chemical Insights into Substitution, Adsorption, and Encapsulation Phenomena. Int. J. Mol. Sci., 26.","DOI":"10.3390\/ijms262412067"},{"key":"ref_47","first-page":"215550","article-title":"Fullerenes: Historical Background, Novel Biological Activities versus Possible Health Risks","volume":"501","author":"Florez","year":"2023","journal-title":"Coord. Chem. Rev."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"6523","DOI":"10.1039\/C7TB00855D","article-title":"Fullerenes in Biology and Medicine","volume":"5","author":"Castro","year":"2017","journal-title":"J. Mater. Chem. B"},{"key":"ref_49","doi-asserted-by":"crossref","unstructured":"Zieli\u0144ska-Pisklak, M., Siekacz, P., Stok\u0142osa, Z., and Szeleszczuk, \u0141. (2025). A Comprehensive Review of Substitutional Silicon-Doped C60 Fullerenes and Their Endohedral\/Exohedral Complexes: Synthetic Strategies and Molecular Modeling Approaches. Molecules, 30.","DOI":"10.3390\/molecules30193912"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"7514","DOI":"10.1002\/anie.200901746","article-title":"Chemical, Electrochemical, and Structural Properties of Endohedral Metallofullerenes","volume":"48","author":"Chaur","year":"2009","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"7003","DOI":"10.1021\/ja00131a024","article-title":"There Is a Hole in My Bucky","volume":"117","author":"Hummelen","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"2360","DOI":"10.1002\/(SICI)1521-3773(19990816)38:16<2360::AID-ANIE2360>3.0.CO;2-V","article-title":"Formation of an Effective Opening within the Fullerene Core of C60 by an Unusual Reaction Sequence","volume":"38","author":"Schick","year":"1999","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_53","doi-asserted-by":"crossref","unstructured":"Hirsch, A. (1999). Heterofullerenes. Fullerenes and Related Structures, Springer Berlin Heidelberg.","DOI":"10.1007\/3-540-68117-5"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1007\/3-540-68117-5_2","article-title":"Ring Opening Reactions of Fullerenes: Designed Approaches to Endohedral Metal Complexes","volume":"Volume 199","author":"Hirsch","year":"1999","journal-title":"Fullerenes and Related Structures"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1009","DOI":"10.1002\/chem.19970030705","article-title":"Organic Approaches to Endohedral Metallofullerenes: Cracking Open or Zipping Up Carbon Shells?","volume":"3","author":"Rubin","year":"1997","journal-title":"Chem. Eur. J."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"1428","DOI":"10.1126\/science.259.5100.1428","article-title":"Stable Compounds of Helium and Neon: He@C60 and Ne@C60","volume":"259","author":"Saunders","year":"1993","journal-title":"Science"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"8024","DOI":"10.1021\/ja061857k","article-title":"Synthesis and Properties of Endohedral C60 Encapsulating Molecular Hydrogen","volume":"128","author":"Murata","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"2193","DOI":"10.1021\/ja00084a089","article-title":"Incorporation of Helium, Neon, Argon, Krypton, and Xenon into Fullerenes Using High Pressure","volume":"116","author":"Saunders","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"1693","DOI":"10.1126\/science.271.5256.1693","article-title":"Noble Gas Atoms Inside Fullerenes","volume":"271","author":"Saunders","year":"1996","journal-title":"Science"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"9305","DOI":"10.1021\/ja00141a023","article-title":"Analysis of Isomers of the Higher Fullerenes by 3He NMR Spectroscopy","volume":"117","author":"Saunders","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"2241","DOI":"10.1021\/ol006116h","article-title":"3He NMR Study of 3He@C60H6 and 3He@C70H2-10","volume":"2","author":"Wang","year":"2000","journal-title":"Org. Lett."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"3602","DOI":"10.1039\/b904234b","article-title":"Preparation of He@C60 and He2@C60 by an Explosive Method","volume":"19","author":"Peng","year":"2009","journal-title":"J. Mater. Chem."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"1075","DOI":"10.1103\/PhysRevLett.77.1075","article-title":"Observation of Atomlike Nitrogen in Nitrogen-Implanted Solid C60","volume":"77","author":"Pawlik","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"1163","DOI":"10.1021\/ja9624578","article-title":"Beam Implantation: A New Method for Preparing Cage Molecules Containing Atoms at High Incorporation Levels","volume":"119","author":"Shimshi","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref_65","doi-asserted-by":"crossref","unstructured":"Akasaka, T., and Nagase, S. (2002). Endofullerenes: A New Family of Carbon Clusters, Springer. Developments in Fullerene Science.","DOI":"10.1007\/978-94-015-9938-2"},{"key":"ref_66","doi-asserted-by":"crossref","unstructured":"Akasaka, T., and Nagase, S. (2002). Group V Endohedral Fullerenes: N@C60, N@C70, and P@C60. Endofullerenes: A New Family of Carbon Clusters, Springer.","DOI":"10.1007\/978-94-015-9938-2"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"4640","DOI":"10.1021\/jp035985w","article-title":"Nitrogen Radio Frequency Plasma Processing of Fullerenes","volume":"108","author":"Ata","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"2076","DOI":"10.1039\/b206247j","article-title":"14N@C60 Formation in a Nitrogen Rf-Plasma","volume":"38","author":"Huang","year":"2002","journal-title":"Chem. Commun."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1016\/S0022-328X(99)00756-1","article-title":"Recent Progress in the Studies of Endohedral Metallofullerenes","volume":"599","author":"Liu","year":"2000","journal-title":"J. Organomet. Chem."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"1600","DOI":"10.1002\/chem.200390184","article-title":"Synthesis, Structure, and Properties of Novel Open-Cage Fullerenes Having Heteroatom(s) on the Rim of the Orifice","volume":"9","author":"Murata","year":"2003","journal-title":"Chem. A Eur. J."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"2668","DOI":"10.1021\/ja038537a","article-title":"A Bowl-Shaped Fullerene Encapsulates a Water into the Cage","volume":"126","author":"Iwamatsu","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"6391","DOI":"10.1016\/j.tetlet.2004.07.008","article-title":"H2O@open-Cage Fullerene C60: Control of the Encapsulation Property and the First Mass Spectroscopic Identification","volume":"45","author":"Iwamatsu","year":"2004","journal-title":"Tetrahedron Lett."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"40406","DOI":"10.1039\/D0RA09067K","article-title":"An Orifice Design: Water Insertion into C60","volume":"10","author":"Hashikawa","year":"2020","journal-title":"RSC Adv."},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"18468","DOI":"10.1021\/jacs.7b11322","article-title":"Facile Access to Azafullerenyl Cation C59N+ and Specific Interaction with Entrapped Molecules","volume":"139","author":"Hashikawa","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"4096","DOI":"10.1021\/jacs.5b12795","article-title":"Synthesis and Properties of Endohedral Aza[60]Fullerenes: H2O@C59 N and H2 @C59N as Their Dimers and Monomers","volume":"138","author":"Hashikawa","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"124311","DOI":"10.1063\/5.0047350","article-title":"Infrared Spectroscopy of an Endohedral Water in Fullerene","volume":"154","author":"Shugai","year":"2021","journal-title":"J. Chem. Phys."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1002\/cphc.201701330","article-title":"NMR Lineshapes and Scalar Relaxation of the Water-Endofullerene H217O@C60","volume":"19","author":"Elliott","year":"2018","journal-title":"ChemPhysChem"},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"8112","DOI":"10.1038\/ncomms9112","article-title":"Electrical Detection of Ortho\u2013Para Conversion in Fullerene-Encapsulated Water","volume":"6","author":"Meier","year":"2015","journal-title":"Nat. Commun."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"1165","DOI":"10.1021\/jz3002794","article-title":"Comparison of Nuclear Spin Relaxation of H2O@C60 and H2@C60 and Their Nitroxide Derivatives","volume":"3","author":"Li","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"20120102","DOI":"10.1098\/rsta.2012.0102","article-title":"Anisotropic Nuclear Spin Interactions in H2O@C60 Determined by Solid-State NMR","volume":"371","author":"Mamone","year":"2013","journal-title":"Philos. Trans. R. Soc. A"},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"20110628","DOI":"10.1098\/rsta.2011.0628","article-title":"Nuclear Spin Isomers of Guest Molecules in H2@C60, H2O@C60 and Other Endofullerenes","volume":"371","author":"Chen","year":"2013","journal-title":"Philos. Trans. R. Soc. A"},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"517","DOI":"10.1039\/C8FD00095F","article-title":"Alignment of 17O-Enriched Water\u2013Endofullerene H2O@C60 in a Liquid Crystal Matrix","volume":"212","author":"Meier","year":"2018","journal-title":"Faraday Discuss."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"21330","DOI":"10.1039\/C4CP03272A","article-title":"Symmetry-Breaking in the Endofullerene H2O@C60 Revealed in the Quantum Dynamics of Ortho and Para-Water: A Neutron Scattering Investigation","volume":"16","author":"Goh","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"10867","DOI":"10.1021\/acs.jpca.4c07072","article-title":"Single-Sided Delocalized Polarization of the C60 Cage and Reduced Infrared Intensities and Dipole Moment of H2O@C60","volume":"128","author":"Torii","year":"2024","journal-title":"J. Phys. Chem. A"},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"1190","DOI":"10.1021\/ja5108854","article-title":"Enantiospecific Cis\u2014Trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60","volume":"137","author":"Maroto","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"ref_86","doi-asserted-by":"crossref","first-page":"1229","DOI":"10.1002\/cphc.201700173","article-title":"Single Molecular Junction Study on H2O@C60: H2O Is \u201cElectrostatically Isolated\u201d","volume":"18","author":"Kaneko","year":"2017","journal-title":"ChemPhysChem"},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"5666","DOI":"10.1039\/C8SC01031E","article-title":"Probing the Interaction between the Encapsulated Water Molecule and the Fullerene Cages in H2O@C60\u2212 and H2O@C59N\u2212","volume":"9","author":"Zhu","year":"2018","journal-title":"Chem. Sci."},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"10346","DOI":"10.1021\/acs.nanolett.1c03604","article-title":"Inelastic Electron Transport and Ortho\u2013Para Fluctuation of Water Molecule in H2O@C60 Single Molecule Transistors","volume":"21","author":"Du","year":"2021","journal-title":"Nano Lett."},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1038\/s42004-021-00569-0","article-title":"Chemical Shielding of H2O and HF Encapsulated inside a C60 Cage","volume":"4","author":"Jarvis","year":"2021","journal-title":"Commun. Chem."},{"key":"ref_90","doi-asserted-by":"crossref","first-page":"063601","DOI":"10.1088\/1674-1056\/acc801","article-title":"Single-Electron Transport in H2O@C60 Single-Molecule Transistors","volume":"32","author":"Liu","year":"2023","journal-title":"Chin. Phys. B"},{"key":"ref_91","doi-asserted-by":"crossref","first-page":"266001","DOI":"10.1103\/PhysRevLett.120.266001","article-title":"Spin-Isomer Conversion of Water at Room Temperature and Quantum-Rotor-Induced Nuclear Polarization in the Water-Endofullerene H2O@C60","volume":"120","author":"Meier","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"ref_92","doi-asserted-by":"crossref","first-page":"15345","DOI":"10.1002\/chem.201200969","article-title":"Can a Single Molecule of Water Be Completely Isolated Within the Subnano-Space Inside the Fullerene C60 Cage? A Quantum Chemical Prospective","volume":"18","author":"Varadwaj","year":"2012","journal-title":"Chem. A Eur. J."},{"key":"ref_93","doi-asserted-by":"crossref","first-page":"12184","DOI":"10.1021\/jp311161q","article-title":"On the Polarity of Buckminsterfullerene with a Water Molecule Inside","volume":"116","author":"Ensing","year":"2012","journal-title":"J. Phys. Chem. A"},{"key":"ref_94","doi-asserted-by":"crossref","first-page":"5839","DOI":"10.1021\/acs.jctc.1c00662","article-title":"Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features","volume":"17","author":"Prosmiti","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"ref_95","doi-asserted-by":"crossref","first-page":"e202200034","DOI":"10.1002\/cphc.202200034","article-title":"Unraveling the Origin of Symmetry Breaking in H2O@C60 Endofullerene Through Quantum Computations","volume":"23","author":"Prosmiti","year":"2022","journal-title":"ChemPhysChem"},{"key":"ref_96","doi-asserted-by":"crossref","first-page":"11583","DOI":"10.1002\/slct.202103004","article-title":"Exploring the Properties of H2 O@C60 with the Local Second-Order M\u00f8ller-Plesset Perturbation Theory: Blue or Red Shift in C60 and H2O Fundamentals to Expect?","volume":"6","author":"Dolgonos","year":"2021","journal-title":"ChemistrySelect"},{"key":"ref_97","doi-asserted-by":"crossref","first-page":"3347","DOI":"10.1039\/C8CP04390F","article-title":"Interactions between a Water Molecule and C60 in the Endohedral Fullerene H2O@C60","volume":"21","author":"Rashed","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_98","doi-asserted-by":"crossref","first-page":"201101","DOI":"10.1063\/1.4953180","article-title":"Communication: Quantum Six-Dimensional Calculations of the Coupled Translation-Rotation Eigenstates of H2O@C60","volume":"144","author":"Felker","year":"2016","journal-title":"J. Chem. Phys."},{"key":"ref_99","doi-asserted-by":"crossref","first-page":"31274","DOI":"10.1039\/C7CP06062A","article-title":"Explaining the Symmetry Breaking Observed in the Endofullerenes H2@C60, HF@C60, and H2O@C60","volume":"19","author":"Felker","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_100","doi-asserted-by":"crossref","first-page":"084303","DOI":"10.1063\/1.4976526","article-title":"Electric-Dipole-Coupled H2O@C60 Dimer: Translation-Rotation Eigenstates from Twelve-Dimensional Quantum Calculations","volume":"146","author":"Felker","year":"2017","journal-title":"J. Chem. Phys."},{"key":"ref_101","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1016\/j.cplett.2017.02.027","article-title":"Accurate Quantum Calculations of Translation-Rotation Eigenstates in Electric-Dipole-Coupled H2O@C60 Assemblies","volume":"683","author":"Felker","year":"2017","journal-title":"Chem. Phys. Lett."},{"key":"ref_102","doi-asserted-by":"crossref","first-page":"014108","DOI":"10.1063\/1.5138992","article-title":"Flexible Water Molecule in C60: Intramolecular Vibrational Frequencies and Translation-Rotation Eigenstates from Fully Coupled Nine-Dimensional Quantum Calculations with Small Basis Sets","volume":"152","author":"Felker","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_103","doi-asserted-by":"crossref","first-page":"923","DOI":"10.1134\/S0021364024601325","article-title":"Influence of Nuclear Quantum Effects on the Vibrational Spectrum and Structure of H2O@C60 Endofullerene","volume":"119","author":"Potapov","year":"2024","journal-title":"JETP Lett."},{"key":"ref_104","doi-asserted-by":"crossref","first-page":"17993","DOI":"10.1039\/c3cp53277a","article-title":"Rotational Motion of a Single Water Molecule in a Buckyball","volume":"15","author":"Farimani","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_105","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jz400195s","article-title":"Existence of a Correlation Bound s-Type Anion State of C60","volume":"4","author":"Voora","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_106","doi-asserted-by":"crossref","first-page":"e2173507","DOI":"10.1080\/00268976.2023.2173507","article-title":"Gas-Phase Electronic Spectroscopy of Nuclear Spin Isomer Separated H2O@C60+ and D2O@C60+","volume":"122","author":"Rademacher","year":"2024","journal-title":"Mol. Phys."},{"key":"ref_107","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1016\/j.cplett.2017.07.062","article-title":"Diels-Alder Addition to H2O@C60 an Electronic and Structural Study","volume":"685","author":"Reveles","year":"2017","journal-title":"Chem. Phys. Lett."},{"key":"ref_108","doi-asserted-by":"crossref","first-page":"e202300570","DOI":"10.1002\/cphc.202300570","article-title":"Computational Energy Spectra of the H2O@C70 Endofullerene","volume":"24","author":"Prosmiti","year":"2023","journal-title":"ChemPhysChem"},{"key":"ref_109","doi-asserted-by":"crossref","first-page":"348","DOI":"10.1016\/j.cplett.2005.04.113","article-title":"Water Clusters in a Confined Nonpolar Environment","volume":"410","author":"Ramachandran","year":"2005","journal-title":"Chem. Phys. Lett."},{"key":"ref_110","doi-asserted-by":"crossref","first-page":"263112","DOI":"10.1063\/1.4858486","article-title":"Mechanical Behavior of Water Filled C60","volume":"103","author":"Min","year":"2013","journal-title":"Appl. Phys. Lett."},{"key":"ref_111","doi-asserted-by":"crossref","first-page":"15","DOI":"10.4236\/jbpc.2018.92002","article-title":"Water Molecules in the Carbon C60 Confined Space","volume":"9","author":"Baskar","year":"2018","journal-title":"J. Biophys. Chem."},{"key":"ref_112","first-page":"1","article-title":"Water Molecules in the Carbon Confined Space (H2O)3@C60","volume":"4","author":"Baskar","year":"2019","journal-title":"Nanomed. Nanotechnol. Open Access"},{"key":"ref_113","doi-asserted-by":"crossref","first-page":"6521","DOI":"10.1021\/acs.jctc.8b00801","article-title":"Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60","volume":"14","author":"Prosmiti","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"ref_114","doi-asserted-by":"crossref","first-page":"2412","DOI":"10.1007\/s00894-014-2412-4","article-title":"On the Chemical Behavior of C60 Hosting H2O and Other Isoelectronic Neutral Molecules","volume":"20","author":"Galano","year":"2014","journal-title":"J. Mol. Model."},{"key":"ref_115","first-page":"659","article-title":"Endohedral Complexes of Fullerene C60 with Small Covalent Molecules (H2O, NH3, H2, 2H2, 3H2, 4H2, O2, O3) in the Context of Potential Drug Transporter System","volume":"70","author":"Pluci","year":"2013","journal-title":"Acta Pol. Pharm."},{"key":"ref_116","doi-asserted-by":"crossref","first-page":"51","DOI":"10.4236\/cc.2014.24007","article-title":"Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+","volume":"2","author":"Oliveira","year":"2014","journal-title":"Comput. Chem."},{"key":"ref_117","doi-asserted-by":"crossref","first-page":"124101","DOI":"10.1063\/5.0086842","article-title":"H2O inside the Fullerene C60: Inelastic Neutron Scattering Spectrum from Rigorous Quantum Calculations","volume":"156","author":"Xu","year":"2022","journal-title":"J. Chem. Phys."},{"key":"ref_118","doi-asserted-by":"crossref","first-page":"17932","DOI":"10.1038\/srep17932","article-title":"Tuning the Conductance of H2O@C60 by Position of the Encapsulated H2O","volume":"5","author":"Zhu","year":"2015","journal-title":"Sci. Rep."},{"key":"ref_119","doi-asserted-by":"crossref","first-page":"1178","DOI":"10.1021\/jp310673j","article-title":"From Endohedral Complexes to Endohedral Fullerene Covalent Derivatives: A Density Functional Theory Prognosis of Chemical Transformation of Water Endofullerene H2O@C60 upon Its Compression","volume":"117","author":"Sabirov","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref_120","doi-asserted-by":"crossref","first-page":"2080","DOI":"10.1002\/qua.22066","article-title":"Infrared Spectra of Water Molecule Encapsulated inside Fullerene Studied by Instantaneous Vibrational Analysis","volume":"109","author":"Yagi","year":"2009","journal-title":"Int. J. Quantum Chem."},{"key":"ref_121","doi-asserted-by":"crossref","first-page":"103287","DOI":"10.1016\/j.vibspec.2021.103287","article-title":"Proton Dynamics in a Single H2O Confined in a Buckyball","volume":"116","author":"Nemirovsky","year":"2021","journal-title":"Vib. Spectrosc."},{"key":"ref_122","doi-asserted-by":"crossref","first-page":"e202200413","DOI":"10.1002\/cphc.202200413","article-title":"Improved Estimates of Host-Guest Interaction Energies for Endohedral Fullerenes Containing Rare Gas Atoms, Small Molecules, and Cations","volume":"23","author":"Saroj","year":"2022","journal-title":"ChemPhysChem"},{"key":"ref_123","doi-asserted-by":"crossref","first-page":"375301","DOI":"10.1088\/0953-8984\/27\/37\/375301","article-title":"Transport Properties of the H2O@C60-Dimer-Based Junction","volume":"27","author":"Zhu","year":"2015","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_124","doi-asserted-by":"crossref","first-page":"10993","DOI":"10.1039\/C7CC05987F","article-title":"Effect of Incarcerated HF on the Exohedral Chemical Reactivity of HF@C60","volume":"53","author":"Vidal","year":"2017","journal-title":"Chem. Commun."},{"key":"ref_125","doi-asserted-by":"crossref","first-page":"156103","DOI":"10.1103\/PhysRevLett.110.156103","article-title":"Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule","volume":"110","author":"Xu","year":"2013","journal-title":"Phys. Rev. Lett."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/27\/19\/8835\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T04:14:27Z","timestamp":1791951267000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/27\/19\/8835"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,3]]},"references-count":125,"journal-issue":{"issue":"19","published-online":{"date-parts":[[2026,10]]}},"alternative-id":["ijms27198835"],"URL":"https:\/\/doi.org\/10.3390\/ijms27198835","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,3]]}}}