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When used as a pivotal component of the mobile phase in supercritical fluid chromatography (SFC), carbon dioxide is often considered as an <jats:italic>n<\/jats:italic>\u2010hexane\u2010like nonpolar solvent because of its low dielectric constant and zero molecular dipole moment. On the other hand, carbon dioxide may also serve as hydrogen bond (HB) and HaB acceptor due to the presence of nonbonding electrons on the two oxygen atoms, interacting with analyte enantiomers, chiral selectors, and co\u2010solvents. On this basis, we report herein the results of a study aiming at evaluating the impact of using carbon dioxide in SFC in place of <jats:italic>n<\/jats:italic>\u2010hexane in HPLC on halogen\u2010dependent enantioseparations by using atropisomeric halogenated 4,4\u2032\u2010bipyridines as analytes and Lux Cellulose\u20101 as CDMPC\u2010based chiral column. The experimental investigation was complemented by a computational study performed using (a) quantum mechanics (QM) calculations to map and quantify noncovalent interactions possibly underlying the contact of the analytes with carbon dioxide and with the distinctive pendant groups of the CDMPC and (b) molecular dynamics (MD) simulations to visualize noncovalent interactions acting in the analyte <jats:bold>1<\/jats:bold>\/CDMPC chromatographic system in different media. The use of MD simulations to model enantioseparations performed in carbon dioxide\u2010based media was not reported in the literature so far.<\/jats:p>","DOI":"10.1002\/elps.8156","type":"journal-article","created":{"date-parts":[[2025,5,31]],"date-time":"2025-05-31T07:44:12Z","timestamp":1748677452000},"page":"702-715","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Insights Into the Enantioseparation of Polyhalogenated 4,4\u2032\u2010Bipyridines With a Cellulose <i>Tris<\/i>(3,5\u2010Dimethylphenylcarbamate)\u2010Based Chiral Column by Using Supercritical Fluid Chromatography"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9120-963X","authenticated-orcid":false,"given":"Emmanuelle","family":"Lipka","sequence":"first","affiliation":[{"name":"Laboratoire de Chimie Analytique UMR 1167\u2013UFR3S\u2013Pharmacie  Lille Cedex 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