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The encapsulation of the trans-[B20H18]2\u2013 anion in cyclodextrins was investigated using nuclear magnetic resonance (NMR) spectroscopy, isothermal titration calorimetry (ITC), and molecular dynamics (MD) combined with density functional theory (DFT) calculations. The results revealed the formation of strong inclusion complexes with \u03b3- and \u03b2-CD, while weaker interactions were observed with the smaller \u03b1-CD. Very large binding constant values of K1:1 = 137 \u00b1 4 \u00d7 103 M\u20131 and K2:1 = 3.3 \u00b1 0.8 \u00d7 1010 M\u20132 were determined for 1:1 and 2:1 [B20H18]2\u2013:CD complexes with \u03b2- and \u03b3-CD, respectively, consistent with the host\u2013guest size-matching effect and the chaotropic effect of this large, low-charged boron cluster. This exceptionally strong affinity in host\u2013guest complexation provides enhanced stability of the boron cluster in water against hydrolysis. It has been shown by NMR of [B20H18]2\u2013\/CD solutions in D2O that \u03b3- and \u03b2-CD prevent the H\/D exchange process, considered as the primary step of hydrolysis. The protective role of CD against anion degradation was found to be effective for more than four months, paving the way for the design of boron-based drugs with improved stability suitable for medical use.<\/jats:p>","DOI":"10.1021\/acs.inorgchem.6c02863","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T19:08:32Z","timestamp":1788289712000},"page":"20479-20492","source":"Crossref","is-referenced-by-count":1,"title":["Encapsulation\nof Polyhedral Borane Cluster\n                    <i>trans<\/i>\n                    -[B20H18]2\u2013 in Cyclodextrins: Stabilizing\nEffect in Aqueous Solution"],"prefix":"10.1021","volume":"65","author":[{"given":"Zeinab","family":"El Hajj","sequence":"first","affiliation":[{"name":"Lebanese University , , ,","place":["Hadath, Lebanon, 6573"]},{"name":"Universite\u0301 Paris-Saclay , , ,","place":["Versailles, France, 78035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2133-702X","authenticated-orcid":true,"given":"Mohamed","family":"Haouas","sequence":"additional","affiliation":[{"name":"Universite\u0301 Paris-Saclay , , ,","place":["Versailles, France, 78035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khaoula","family":"Merimi","sequence":"additional","affiliation":[{"name":"Universitat Rovira i Virgili , , Marcel.li\u0301 Domingo 1 , ,","place":["Tarragona, Spain, 43007"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8417-0167","authenticated-orcid":true,"given":"Albert","family":"Masip-Sa\u0301nchez","sequence":"additional","affiliation":[{"name":"Universitat Rovira i Virgili , , Marcel.li\u0301 Domingo 1 , ,","place":["Tarragona, Spain, 43007"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David","family":"Landy","sequence":"additional","affiliation":[{"name":"Unite\u0301 de Chimie Environnementale et Interactions sur le Vivant (UCEIV, EA 4492), UlCO , ,","place":["Dunkerque, France, 59140"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daoud","family":"Naoufal","sequence":"additional","affiliation":[{"name":"Lebanese University , , ,","place":["Hadath, Lebanon, 6573"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0322-6796","authenticated-orcid":true,"given":"Xavier","family":"Lo\u0301pez","sequence":"additional","affiliation":[{"name":"Universitat Rovira i Virgili , , Marcel.li\u0301 Domingo 1 , ,","place":["Tarragona, Spain, 43007"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2433-1771","authenticated-orcid":true,"given":"Se\u0301bastien","family":"Floquet","sequence":"additional","affiliation":[{"name":"Universite\u0301 Paris-Saclay , , ,","place":["Versailles, France, 78035"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,27]]},"reference":[{"issue":"1","key":"2026090707071222600_cit1","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1007\/s10876-017-1312-z","article-title":"Supramolecular Adduct\nof \u03b3-Cyclodextrin and [{Re6Q8}(H2O)6]2+ (Q = S, Se)","volume":"29","author":"Abramov","year":"2018","journal-title":"J.\nClust. Sci."},{"issue":"67","key":"2026090707071222600_cit2","doi-asserted-by":"publisher","first-page":"9951","DOI":"10.1039\/C9CC05136H","article-title":"Tuning the Chaotropic\nEffect as an\nAssembly Motif through One-Electron Transfer in a Rhenium Cluster","volume":"55","author":"Ivanov","year":"2019","journal-title":"Chem. Commun."},{"issue":"36","key":"2026090707071222600_cit3","doi-asserted-by":"publisher","first-page":"12793","DOI":"10.1021\/jacs.7b07317","article-title":"Polyoxometalate,\nCationic Cluster, and \u03b3-Cyclodextrin: From Primary Interactions\nto Supramolecular Hybrid Materials","volume":"139","author":"Moussawi","year":"2017","journal-title":"J. Am. Chem.\nSoc."},{"issue":"10","key":"2026090707071222600_cit4","doi-asserted-by":"publisher","first-page":"4469","DOI":"10.1021\/jacs.1c12049","article-title":"Chaotropic Effect as an Assembly Motif to Construct Supramolecular\nCyclodextrin\u2013Polyoxometalate-Based Frameworks","volume":"144","author":"Khlifi","year":"2022","journal-title":"J. Am. Chem. Soc."},{"issue":"51","key":"2026090707071222600_cit5","doi-asserted-by":"publisher","first-page":"13467","DOI":"10.1002\/chem.201802102","article-title":"Host\u2013Guest\nBinding\nHierarchy within Redox- and Luminescence-Responsive Supramolecular\nSelf-Assembly Based on Chalcogenide Clusters and \u03b3-Cyclodextrin","volume":"24","author":"Ivanov","year":"2018","journal-title":"Chem.\u2013Eur. 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Chem."},{"issue":"10","key":"2026090707071222600_cit20","doi-asserted-by":"publisher","first-page":"971","DOI":"10.1002\/cphc.201901225","article-title":"Face-Fusion of Icosahedral\nBoron Hydride Increases Affinity to \u03b3-Cyclodextrin: Closo,Closo-[B21H18]\u2212 as an Anion with Very\nLow Free Energy of Dehydration","volume":"21","author":"Assaf","year":"2020","journal-title":"ChemPhyschem"},{"issue":"5","key":"2026090707071222600_cit21","doi-asserted-by":"publisher","first-page":"932","DOI":"10.1021\/acs.orglett.5b03611","article-title":"Dodecaborate-Functionalized Anchor\nDyes for Cyclodextrin-Based Indicator Displacement Applications","volume":"18","author":"Assaf","year":"2016","journal-title":"Org. Lett."},{"issue":"23","key":"2026090707071222600_cit22","doi-asserted-by":"publisher","first-page":"6852","DOI":"10.1002\/anie.201412485","article-title":"Water Structure\nRecovery in Chaotropic Anion Recognition: High-Affinity Binding of\nDodecaborate Clusters to -Cyclodextrin","volume":"54","author":"Assaf","year":"2015","journal-title":"Angew.\nChem., Int. Ed."},{"key":"2026090707071222600_cit23","doi-asserted-by":"publisher","first-page":"7433","DOI":"10.1021\/acs.inorgchem.1c00724","article-title":"Redox-Responsive\nHost\u2013Guest\nAssociation between \u03b3-Cyclodextrin and Mixed-Metal Keggin-Type\nPolyoxometalates","volume":"60","author":"Yao","year":"2021","journal-title":"Inorg. Chem."},{"issue":"1","key":"2026090707071222600_cit24","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1039\/D0QI00902D","article-title":"Hofmeister Effect in\nthe Keggin-Type\nPolyoxotungstate Series","volume":"8","author":"Yao","year":"2021","journal-title":"Inorg. Chem. Front."},{"key":"2026090707071222600_cit25","doi-asserted-by":"publisher","first-page":"3373","DOI":"10.1002\/ejic.201900602","article-title":"Encapsulation of Chaotropic\nCloso-Decahydrodecaborate Clusters Within Cyclodextrins: Synthesis,\nSolution Studies, and DFT Calculations","author":"Diab","year":"2019","journal-title":"Eur.\nJ. Inorg. Chem."},{"key":"2026090707071222600_cit26","doi-asserted-by":"publisher","first-page":"253","DOI":"10.1007\/s10876-023-02468-x","article-title":"Playing with the Chaotropic Effect to Improve the Encapsulation\nof Decaborate Clusters within Cyclodextrins","volume":"35","author":"El Hajj","year":"2024","journal-title":"J. Clus. Sci."},{"issue":"5","key":"2026090707071222600_cit27","doi-asserted-by":"publisher","first-page":"729","DOI":"10.1073\/pnas.48.5.729","article-title":"Reaction of B10H10\u20132 Ion","volume":"48","author":"Kaczmarczyk","year":"1962","journal-title":"Proc. Natl. Acad.\nSci. U. S. A."},{"issue":"6","key":"2026090707071222600_cit28","doi-asserted-by":"publisher","first-page":"547","DOI":"10.1039\/b110076a","article-title":"The Versatile Chemistry of the [B20H18]2\u2013 Ions: Novel Reactions\nand Structural Motifs","author":"Hawthorne","year":"2002","journal-title":"Chem. Commun."},{"issue":"5","key":"2026090707071222600_cit29","doi-asserted-by":"publisher","first-page":"1367","DOI":"10.1073\/pnas.92.5.1367","article-title":"Selective\nBoron Delivery to Murine\nTumors by Lipophilic Species Incorporated in the Membranes of Unilamellar\nLiposomes","volume":"92","author":"Feakes","year":"1995","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"issue":"7","key":"2026090707071222600_cit30","doi-asserted-by":"publisher","first-page":"950","DOI":"10.1002\/anie.199309501","article-title":"The Role\nof Chemistry in the Development of Boron Neutron Capture Therapy of\nCancer","volume":"32","author":"Hawthorne","year":"1993","journal-title":"Angew. Chem., Int. Ed."},{"issue":"9","key":"2026090707071222600_cit31","doi-asserted-by":"publisher","first-page":"1893","DOI":"10.1021\/ja01087a011","article-title":"The Preparation\nand Rearrangement\nof the Three Isomeric B20H18\u20134 Ions","volume":"87","author":"Hawthorne","year":"1965","journal-title":"J. Am. Chem. Soc."},{"issue":"17","key":"2026090707071222600_cit32","doi-asserted-by":"publisher","first-page":"3568","DOI":"10.1021\/ja01071a039","article-title":"The Boron-11 Nuclear Magnetic Resonance\nSpectrum of B20H18\u20132 at 60\nMc.\/Sec","volume":"86","author":"Pilling","year":"1964","journal-title":"J. Am. Chem. Soc."},{"issue":"10","key":"2026090707071222600_cit33","doi-asserted-by":"publisher","first-page":"1450","DOI":"10.1021\/ic50020a025","article-title":"Chemistry\nof Boranes. XVIII. Oxidation of B10H10\u20132 and Its Derivatives","volume":"3","author":"Chamberland","year":"1964","journal-title":"Inorg. Chem."},{"issue":"1\u20132","key":"2026090707071222600_cit34","doi-asserted-by":"publisher","first-page":"20","DOI":"10.1016\/S0020-1693(99)00055-9","article-title":"NMR as a Tool\nfor Elucidation of Structures and Estimation of Electron Distribution\nin Boranes and Their Derivatives","volume":"289","author":"Herma\u0301nek","year":"1999","journal-title":"Inorg. Chim.\nActa"},{"issue":"17","key":"2026090707071222600_cit35","doi-asserted-by":"publisher","first-page":"4716","DOI":"10.1021\/ja00381a053","article-title":"Atom Connectivities\nin Polyhedral\nBoranes Elucidated via Two-Dimensional J-Correlated 11B-11B-FT-NMR - A General-Method","volume":"104","author":"Venable","year":"1982","journal-title":"J. Am.\nChem. Soc."},{"issue":"1","key":"2026090707071222600_cit36","doi-asserted-by":"publisher","first-page":"400","DOI":"10.1021\/ja00521a079","article-title":"Two-Dimentional Correlated Nuclear\nMagnetic-Resonance of Spin-Coupled B-11-H-1-Systems","volume":"102","author":"Finster","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"2026090707071222600_cit37","doi-asserted-by":"publisher","first-page":"121564","DOI":"10.1016\/j.ica.2023.121564","article-title":"2D COSY 11B NMR Spectroscopy\nin the Interpretation of the Structures of Iso and Trans Isomers of\nthe Macropolyhedral Boron Cluster [B20H18]2\u2013","volume":"555","author":"Avdeeva","year":"2023","journal-title":"Inorg. Chim. Acta"},{"issue":"4","key":"2026090707071222600_cit38","doi-asserted-by":"publisher","first-page":"244","DOI":"10.1002\/aoc.424","article-title":"Thermal Stability\nof the Diazohydroborate\n[1-N2B10H9]\u2212: Degradation\nto [B20H18]2\u2212 Anion","volume":"17","author":"Naoufal","year":"2003","journal-title":"Appl. Organomet. Chem."},{"key":"2026090707071222600_cit39","doi-asserted-by":"publisher","first-page":"6636","DOI":"10.1039\/D3OB00975K","article-title":"Large Anion Binding\nin Water","volume":"21","author":"Assaf","year":"2023","journal-title":"Org. Biomol. 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Sci."},{"issue":"10","key":"2026090707071222600_cit42","doi-asserted-by":"publisher","first-page":"2244","DOI":"10.3390\/molecules29102244","article-title":"Computational Insights\ninto Cyclodextrin Inclusion Complexes with the Organophosphorus Flame\nRetardant DOPO","volume":"29","author":"Ma","year":"2024","journal-title":"Molecules"},{"issue":"7","key":"2026090707071222600_cit43","doi-asserted-by":"publisher","first-page":"3136","DOI":"10.1021\/ct400003r","article-title":"Large Scale Affinity Calculations\nof Cyclodextrin Host-Guest Complexes: Understanding the Role of Reorganization\nin the Molecular Recognition Process","volume":"9","author":"Wickstrom","year":"2013","journal-title":"J. Chem.\nTheory Comput."},{"issue":"11","key":"2026090707071222600_cit44","doi-asserted-by":"publisher","first-page":"2309","DOI":"10.3390\/molecules30112309","article-title":"Evaluating Theoretical Solvent Models\nfor Thermodynamic and Structural Descriptions of Dacarbazine-Cyclodextrin\nComplexes. The Theoretical and Conductometric Study","volume":"30","author":"Kinart","year":"2025","journal-title":"Molecules"},{"key":"2026090707071222600_cit45","doi-asserted-by":"publisher","first-page":"2635","DOI":"10.3762\/bjoc.20.221","article-title":"Deciphering the Mechanism\nof \u03b3-Cyclodextrin\u2019s\nHydrophobic Cavity Hydration: An Integrated Experimental and Theoretical\nStudy","volume":"20","author":"Pereva","year":"2024","journal-title":"Beilstein J. Org. Chem."},{"issue":"2","key":"2026090707071222600_cit46","doi-asserted-by":"publisher","first-page":"117","DOI":"10.1007\/s10822-025-00694-1","article-title":"Conformational\nLandscape of \u03b2-Cyclodextrin: A\nComputational Resource for Host-Guest Modeling in Supramolecular Systems","volume":"39","author":"Napiorkowska","year":"2025","journal-title":"J. Comput.-Aided Mol. 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