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The best substituted imidazolate\u2010based ILs as absorbents for different applications were first predicted. During absorption, high SO<jats:sub>2<\/jats:sub> capacities up to \u22485.3 and 2.4\u2005mol<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/asia201701215-math-0001.png\" xlink:title=\"urn:x-wiley:18614728:media:asia201701215:asia201701215-math-0001\"\/>\n\u2009mol<jats:sub>IL<\/jats:sub><jats:sup>\u22121<\/jats:sup> could be achieved by ILs with the methylimidazolate anions under 1.0 and 0.1\u2005bar (1\u2005bar=0.1\u2005MPa), respectively, through tuning multiple N<jats:bold>\u22c5\u22c5\u22c5<\/jats:bold>S interactions between SO<jats:sub>2<\/jats:sub> and the N atoms in the imidazolate anion with different substituents. In addition, CO<jats:sub>2<\/jats:sub> capture by the imidazolate\u2010based ILs could also be easily tuned through changing the substituents of the ILs, and 4\u2010bromoimidazolate IL showed a high CO<jats:sub>2<\/jats:sub> capacity but a low absorption enthalpy. Furthermore, a high selectivity for SO<jats:sub>2<\/jats:sub>\/CO<jats:sub>2<\/jats:sub> could be reached by IL with 4,5\u2010dicyanoimidazolate anion owing to its high SO<jats:sub>2<\/jats:sub> capacity but low CO<jats:sub>2<\/jats:sub> capacity. The results put forward in this work are in good agreement with the predictions. Quantum\u2010chemical calculations and FTIR and NMR spectroscopy analysis methods were used to discuss the SO<jats:sub>2<\/jats:sub> and CO<jats:sub>2<\/jats:sub> absorption mechanisms.<\/jats:p>","DOI":"10.1002\/asia.201701215","type":"journal-article","created":{"date-parts":[[2017,8,24]],"date-time":"2017-08-24T23:36:39Z","timestamp":1503617799000},"page":"2863-2872","source":"Crossref","is-referenced-by-count":44,"title":["Computer\u2010Assisted Design of Imidazolate\u2010Based Ionic Liquids for Improving Sulfur Dioxide Capture, Carbon Dioxide Capture, and Sulfur Dioxide\/Carbon Dioxide Selectivity"],"prefix":"10.1002","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7223-2869","authenticated-orcid":false,"given":"Guokai","family":"Cui","sequence":"first","affiliation":[{"name":"Henan Key Laboratory of Green Chemistry, Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, 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