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The anion recognition properties of the interlocked receptor systems were investigated using <jats:sup>1<\/jats:sup>H\u2005NMR titration experiments: all three rotaxanes display impressive selectivities for halide anions over the more basic oxoanion acetate. The rotaxanes incorporating shorter, more rigid axle components with aryl\u2010substituted triazolium groups display substantially higher anion binding affinities than those with longer, bis\u2010alkyl\u2010substituted heterocycles, which is attributed to the increased intercomponent preorganisation afforded by the smaller axle component. Computational DFT and molecular dynamics simulations composed of unconstrained and umbrella sampling simulations corroborate the experimental observations.<\/jats:p>","DOI":"10.1002\/chem.201303122","type":"journal-article","created":{"date-parts":[[2013,11,25]],"date-time":"2013-11-25T05:34:04Z","timestamp":1385357644000},"page":"17751-17765","source":"Crossref","is-referenced-by-count":19,"title":["Increased Halide Recognition Strength by Enhanced Intercomponent Preorganisation in Triazolium Containing [2]Rotaxanes"],"prefix":"10.1002","volume":"19","author":[{"given":"Nicholas G.","family":"White","sequence":"first","affiliation":[]},{"given":"Paulo J.","family":"Costa","sequence":"additional","affiliation":[]},{"given":"S\u00edlvia","family":"Carvalho","sequence":"additional","affiliation":[]},{"given":"V\u00edtor","family":"F\u00e9lix","sequence":"additional","affiliation":[]},{"given":"Paul 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