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Preferential molecular recognition of aromatics using the internal binding sites of interlocked icosahedral (i.\u2009e., spherical) M<jats:sub>12<\/jats:sub>L<jats:sub>8<\/jats:sub> MOCs within poly\u2010[<jats:italic>n<\/jats:italic>]\u2010catenane (<jats:bold>1<\/jats:bold>) is reported. The guest absorption was monitored directly in the solid\u2010state by consecutive single\u2010crystal\u2010to\u2010single\u2010crystal (SCSC) reactions in a gas\u2010solid environment, in single\u2010crystal X\u2010ray diffraction (SC\u2010XRD) experiments. The preferential guest uptake was corroborated by density functional theory (DFT) calculations by determining the host\u2013guest interaction energy (<jats:italic>E<\/jats:italic><jats:sub>host\u2013guest<\/jats:sub>) with a nitrobenzene (NB)\u226b<jats:italic>p<\/jats:italic>\u2010xylene (<jats:italic>p<\/jats:italic>\u2010xy)\u226b<jats:italic>o<\/jats:italic>\u2010dichlorobenzene (<jats:italic>o<\/jats:italic>\u2010DCB) trend (i.\u2009e., from 44 to 25\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>), assessing the XRD outcomes. Combining SC\u2010XRD, DFT and solid\u2010state <jats:sup>13<\/jats:sup>C NMR, the exceptional stability of the M<jats:sub>12<\/jats:sub>L<jats:sub>8<\/jats:sub> cages, together with the guest exchange\/release properties were rationalized by considering the presence of <jats:italic>mechanical bonds<\/jats:italic> (efficient \u03c0\u2013\u03c0 interactions) and by the pyridine's <jats:italic>rotor\u2010like<\/jats:italic> behaviour (with 3\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup> rotational energy barrier). The structure\u2013function properties of M<jats:sub>12<\/jats:sub>L<jats:sub>8<\/jats:sub> makes <jats:bold>1<\/jats:bold> a potential candidate in the field of molecular sensors.<\/jats:p>","DOI":"10.1002\/chem.202302025","type":"journal-article","created":{"date-parts":[[2023,7,17]],"date-time":"2023-07-17T14:03:41Z","timestamp":1689602621000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Molecular Recognition of Aromatics in Spherical Nanocages"],"prefix":"10.1002","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8423-2439","authenticated-orcid":false,"given":"Javier","family":"Mart\u00ed\u2010Rujas","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica Materiali e Ingegneria Chimica \u201cGiulio Natta\u201d Politecnico di Milano  Via Luigi Mancinelli 7 20131 Milan 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