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Through extensive <jats:sup>1<\/jats:sup>H nuclear magnetic resonance titration experiments and computational density functional theory studies, a library of chalcogen-bonding (ChB) and halogen-bonding (XB) mechanically interlocked [2]rotaxane molecules, including seminal examples of all-ChB and mixed ChB\/XB [2]rotaxanes, are shown to function as either Lewis-acidic or Lewis-basic multidentate hosts for selective halide anion and metal cation binding. Notably, the exploitation of the inherent amphoteric character of an atom for the strategic purpose of either cation or anion recognition constitutes the inception of a previously unexplored area of supramolecular host\u2013guest chemistry.<\/jats:p>","DOI":"10.1038\/s41557-025-01742-x","type":"journal-article","created":{"date-parts":[[2025,2,20]],"date-time":"2025-02-20T10:04:45Z","timestamp":1740045885000},"page":"373-381","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":20,"title":["Amphoteric chalcogen-bonding and halogen-bonding rotaxanes for anion or cation recognition"],"prefix":"10.1038","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9324-7237","authenticated-orcid":false,"given":"Yuen Cheong","family":"Tse","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0009-0002-7101-0284","authenticated-orcid":false,"given":"Andrew","family":"Docker","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4971-9932","authenticated-orcid":false,"given":"Igor","family":"Marques","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9380-0418","authenticated-orcid":false,"given":"V\u00edtor","family":"F\u00e9lix","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0810-9716","authenticated-orcid":false,"given":"Paul D.","family":"Beer","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2025,2,20]]},"reference":[{"key":"1742_CR1","doi-asserted-by":"publisher","first-page":"11178","DOI":"10.1039\/c3cp00054k","volume":"15","author":"P Politzer","year":"2013","unstructured":"Politzer, P., Murray, J. 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