{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,6]],"date-time":"2026-02-06T04:11:16Z","timestamp":1770351076851,"version":"3.49.0"},"reference-count":46,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2023,2,2]],"date-time":"2023-02-02T00:00:00Z","timestamp":1675296000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p><jats:bold>Introduction:<\/jats:bold> The effect of the functional group of the cation on SO2 acidic gas absorption by some designed amino acid ionic liquids (AAILs) was studied.<\/jats:p><jats:p><jats:bold>Methods:<\/jats:bold> An isolated pair of glycinate anion and pristine imidazolium-based cation, as well as decorated cation functionalized by hydroxyl (OH), amine (NH<jats:sub>2<\/jats:sub>), carboxylic acid (COOH), methoxy (OCH<jats:sub>3<\/jats:sub>), and acetate (CH<jats:sub>3<\/jats:sub>COO) groups, were structurally optimized by density functional theory (DFT) using split-valence triple-zeta Pople basis set.<\/jats:p><jats:p><jats:bold>Results and Discussion:<\/jats:bold> The binding and Gibbs free energy (\u0394G<jats:sub>int<\/jats:sub>) values of SO<jats:sub>2<\/jats:sub> absorption show the AAIL functionalized by the COOH group is the most thermodynamically favorable green solvent and this functional group experiences the closest distance between anion and captured SO<jats:sub>2<\/jats:sub> and <jats:italic>vice versa<\/jats:italic> in the case of cation \u2026 SO<jats:sub>2<\/jats:sub> which may be the main reason for being the best absorbent; in addition, the highest net charge-transfer amount of SO<jats:sub>2<\/jats:sub> is observed. Comparing the non-covalent interaction of the systems demonstrates that the strongest hydrogen bond between captured gas and anion, as well as \u03c0-hole, and van der Waals (vdW) interaction play critical roles in gas absorption; besides, the COOH functional group decreases the steric effect while the CH<jats:sub>3<\/jats:sub>COO functional group significantly increases steric effect after absorption that declines the hydrogen bond.<\/jats:p>","DOI":"10.3389\/fchem.2023.1113394","type":"journal-article","created":{"date-parts":[[2023,2,2]],"date-time":"2023-02-02T11:27:48Z","timestamp":1675337268000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":7,"title":["Cation functional group effect on SO2 absorption in amino acid ionic liquids"],"prefix":"10.3389","volume":"11","author":[{"given":"Hasan","family":"Siami","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohammad","family":"Razmkhah","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fatemeh","family":"Moosavi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1965","published-online":{"date-parts":[[2023,2,2]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"348","DOI":"10.1016\/j.carbpol.2016.04.128","article-title":"Cellobiose as a model system to reveal cellulose dissolution mechanism in acetate-based ionic liquids: Density functional theory study substantiated by NMR spectra","volume":"149","author":"Cao","year":"2016","journal-title":"Carbohydr. 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