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Using a combination of NMR and electrochemical experimental data, estimates of the binding affinities of <jats:bold>1<\/jats:bold><jats:sup>4+<\/jats:sup>, <jats:bold>1<\/jats:bold><jats:sup>5+<\/jats:sup>, and <jats:bold>1<\/jats:bold><jats:sup>6+<\/jats:sup> for both halide and oxo\u2010anions were derived. This analysis revealed that, across the range of oxidation states of the host, both high anion binding affinities (&gt;10<jats:sup>9<\/jats:sup>\u2005<jats:italic>M<\/jats:italic><jats:sup>\u22121<\/jats:sup> for specific guests bound to <jats:bold>1<\/jats:bold><jats:sup>6+<\/jats:sup>) and high selectivities (a range of &gt;10<jats:sup>7<\/jats:sup>\u2005<jats:italic>M<\/jats:italic><jats:sup>\u22121<\/jats:sup>) were observed. As the crystal structure of binding of the hexafluorophosphate anion revealed that the host has two potential binding sites (named the \u03b1 and \u03b2 pockets), the host\u2010guest properties of both putative binding sites of the bowl, in all of its four oxidation states, were investigated through detailed quantum\u2010based computational studies. These studies revealed that, due to the interplay of ion\u2010ion interactions, charge\u2010assisted hydrogen\u2010bonding and anion\u2010\u03c0 interactions, binding to the \u03b1 pocket is generally preferred, except for the case of the relatively large and lipophilic hexafluorophosphate anionic guest and the host in the highest oxidation states, where the \u03b2 pocket becomes relatively favourable. This analysis confirms that host\u2010guest interactions involving structurally complex supramolecular architectures are driven by a combination of non\u2010covalent interactions and, even in the case of charged binding pairs, simple ion\u2010ion interactions alone cannot accurately define these recognition processes.<\/jats:p>","DOI":"10.1002\/chem.202102465","type":"journal-article","created":{"date-parts":[[2021,11,10]],"date-time":"2021-11-10T08:28:52Z","timestamp":1636532932000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Being Positive is Not Everything \u2013 Experimental and Computational Studies on the Selectivity of a Self\u2010Assembled, Multiple Redox\u2010State Receptor that Binds Anions with up to Picomolar Affinities"],"prefix":"10.1002","volume":"28","author":[{"given":"Ahmed","family":"Zubi","sequence":"first","affiliation":[{"name":"Department of Chemistry University o Sheffield  Brook Hill Sheffield S3 7HF UK"},{"name":"Chemistry Department. 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