title: Theoretical evidence of charge transfer interaction between SO₂ and deep eutectic solvents formed by choline chloride and glycerol.
abstract: The nature of the interaction between deep eutectic solvents (DESs), formed by ChCl and glycerol, and SO2 has been systematically investigated using the M06-2X density functional combined with cluster models. Block-localized wave function energy decomposition (BLW-ED) analysis shows that the interaction between SO2 and DESs is dominated by a charge transfer interaction. After this interaction, the SO2 molecule becomes negatively charged, whereas the ChCl-glycerol molecule is positively charged, which is the result of Lewis acid-base interaction. The current result affords a theoretical proof that it is highly useful and efficient to manipulate the Lewis acidity of absorbents for SO2 capture. Moreover, hydrogen bonding as well as electrostatic interactions may also contribute to the stability of the complex. Structure analysis shows that solvent molecules will adjust their geometries to interact with SO2. In addition, the structure of SO2 is barely changed after interaction. The interaction energy between different cluster models and SO2 ranges from -6.8 to -14.4 kcal mol(-1). It is found that the interaction energy is very sensitive to the solvent structure. The moderate interaction between ChCl-glycerol and SO2 is consistent with the concept that highly efficient solvents for SO2 absorption should not only be solvable but also regenerable.
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China. lihm@ujs.edu.cn.
authors.forename: Hongping
authors.initials: H
authors.lastname: Li
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, Hainan 571158, P. R. China. qqchang@sohu.com.
authors.forename: Yonghui
authors.initials: Y
authors.lastname: Chang
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China. lihm@ujs.edu.cn.
authors.forename: Wenshuai
authors.initials: W
authors.lastname: Zhu
authors.affiliation: Department of Chemistry, School of Science, China University of Petroleum (East China), Tsingtao 266580, P. R. China.
authors.forename: Changwei
authors.initials: C
authors.lastname: Wang
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China. lihm@ujs.edu.cn.
authors.forename: Chao
authors.initials: C
authors.lastname: Wang
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China. lihm@ujs.edu.cn.
authors.forename: Sheng
authors.initials: S
authors.lastname: Yin
authors.affiliation: Institute for Energy Research, Jiangsu University, Zhenjiang 212013, P. R. China.
authors.forename: Ming
authors.initials: M
authors.lastname: Zhang
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China. lihm@ujs.edu.cn and Institute for Energy Research, Jiangsu University, Zhenjiang 212013, P. R. China.
authors.forename: Huaming
authors.initials: H
authors.lastname: Li
mesh_terms: D000327:Adsorption; D000393:Air Pollutants / Q000737:chemistry; D002794:Choline / Q000737:chemistry*; D005990:Glycerol / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D012997:Solvents / Q000737:chemistry; D055672:Static Electricity; D013458:Sulfur Dioxide / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000393:Air Pollutants; D012997:Solvents; D013458:Sulfur Dioxide; D002794:Choline; D005990:Glycerol