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Proton NMR anion binding titration experiments revealed the halogen bonding rotaxane is selective for nitrate over the more basic acetate, hydrogen carbonate and dihydrogen phosphate oxoanions and chloride, and exhibits enhanced recognition of anions relative to a hydrogen bonding analogue. This elaborate interlocked anion receptor functions via a novel dynamic pincer mechanism where upon nitrate anion binding, both macrocycles shuttle from the naphthalene diimide stations at the periphery of the axle to the central halogen bonding iodo\u2010triazolium station anion recognition sites to form a unique 1:1 stoichiometric nitrate anion\u2013rotaxane sandwich complex. Molecular dynamics simulations carried out on the nitrate and chloride halogen bonding [3]rotaxane complexes corroborate the <jats:sup>1<\/jats:sup>H\u2005NMR anion binding results.<\/jats:p>","DOI":"10.1002\/ange.201604327","type":"journal-article","created":{"date-parts":[[2016,7,20]],"date-time":"2016-07-20T07:23:42Z","timestamp":1468999422000},"page":"11235-11242","source":"Crossref","is-referenced-by-count":28,"title":["Selective Nitrate Recognition by a Halogen\u2010Bonding Four\u2010Station [3]Rotaxane Molecular Shuttle"],"prefix":"10.1002","volume":"128","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9806-4381","authenticated-orcid":false,"given":"Timothy A.","family":"Barendt","sequence":"first","affiliation":[{"name":"Chemistry Research Laboratory Department of Chemistry University of Oxford  12 Mansfield Road Oxford OX1 3TA UK"}]},{"given":"Andrew","family":"Docker","sequence":"additional","affiliation":[{"name":"Chemistry Research Laboratory Department of Chemistry University of Oxford  12 Mansfield Road Oxford OX1 3TA UK"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4971-9932","authenticated-orcid":false,"given":"Igor","family":"Marques","sequence":"additional","affiliation":[{"name":"Department of Chemistry CICECO\u2014Aveiro Institute of Materials Department of Medical Sciences iBiMED\u2014Institute of Biomedicine University of Aveiro  3810-193 Aveiro Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9380-0418","authenticated-orcid":false,"given":"V\u00edtor","family":"F\u00e9lix","sequence":"additional","affiliation":[{"name":"Department of Chemistry CICECO\u2014Aveiro Institute of Materials Department of Medical Sciences iBiMED\u2014Institute of Biomedicine University of Aveiro  3810-193 Aveiro Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4971-711X","authenticated-orcid":false,"given":"Paul D.","family":"Beer","sequence":"additional","affiliation":[{"name":"Chemistry Research Laboratory Department of Chemistry University of Oxford  12 Mansfield Road Oxford OX1 3TA UK"}]}],"member":"311","published-online":{"date-parts":[[2016,7,20]]},"reference":[{"key":"e_1_2_2_1_1","doi-asserted-by":"publisher","DOI":"10.1039\/9781847552471"},{"key":"e_1_2_2_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201309937"},{"key":"e_1_2_2_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201309937"},{"key":"e_1_2_2_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00099"},{"key":"e_1_2_2_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tree.2008.11.009"},{"volume-title":"Nitrogen in the Environment","year":"2008","author":"Hatfield J. 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