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In this work, quantum chemical calculations at DFT level have been carried out to investigate halogen bonding interactions between CO<jats:sub>n<\/jats:sub>(<jats:italic>n<\/jats:italic>\u00a0=\u20091 or 2) and dihalogen molecules XY (X\u00a0=\u00a0F, Cl, Br, I and Y\u00a0=\u00a0Cl, Br, I). Highly accurate all\u2010electron data, estimated by CCSD(T) calculations, were used to benchmark the different levels of computational methods with the objective of finding the best accuracy\/computational cost. Molecular electrostatic potential, interaction energy values, charge transfer, UV spectra, and natural bond orbital (NBO) analysis were determined to better understand the nature of the XB interaction. Density of states (DOS) and projected DOS were also computed. Hence, according to these results, the magnitude of the halogen bonding is affected by the halogen polarizability and electronegativity, where for the more polarizable and less electronegative halogen atoms, the \u03c3\u2010hole is bigger. Furthermore, for the halogen\u2010bonded complexes involving CO and XY, the OC\u2219\u2219\u2219XY interaction is stronger than the CO\u2219\u2219\u2219XY interaction. Thus, the results presented here can establish fundamental characteristics of halogen bonding in media, which would be very helpful for applying this noncovalent interaction for the sustainable capture of carbon oxides.<\/jats:p>","DOI":"10.1002\/jcc.27098","type":"journal-article","created":{"date-parts":[[2023,3,11]],"date-time":"2023-03-11T11:34:17Z","timestamp":1678534457000},"page":"1426-1436","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["<scp>\u03c3\u2010<\/scp>Hole intermolecular interactions between carbon oxides and dihalogens: Ab\u2010initio investigations"],"prefix":"10.1002","volume":"44","author":[{"given":"Emna","family":"Rahali","sequence":"first","affiliation":[{"name":"Laboratory of Characterizations, Applications and Modeling of Materials (LR18ES08), Department of Chemistry University of Tunis El Manar  Tunis Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohamed","family":"Oussama Zouaghi","sequence":"additional","affiliation":[{"name":"Laboratory of Characterizations, Applications and Modeling of Materials (LR18ES08), Department of Chemistry University of Tunis El Manar  Tunis Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Javier Fernandez","family":"Sanz","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica, Facultad de Qu\u00edmica Universidad de Sevilla  Sevilla Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Noureddine","family":"Raouafi","sequence":"additional","affiliation":[{"name":"Sensors and Biosensors Group, Laboratory of Analytical Chemistry and Electrochemistry (LR99ES15), Department of Chemistry University of Tunis El Manar  Tunis Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3899-1562","authenticated-orcid":false,"given":"Youssef","family":"Arfaoui","sequence":"additional","affiliation":[{"name":"Laboratory of Characterizations, Applications and Modeling of Materials (LR18ES08), Department of Chemistry University of Tunis El Manar  Tunis Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,3,11]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcou.2022.101890"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.iecr.0c04547"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.gloplacha.2021.103731"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.energyfuels.0c00415"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202002525"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jece.2021.106910"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cclet.2022.04.057"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2018.12.025"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b04990"},{"key":"e_1_2_7_11_1","volume":"14","author":"Politzer P.","year":"2013","journal-title":"Chem. 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