文献类型：期刊文献

英文题名：CO₂ capture through halogen bonding: A theoretical perspective

作者：Li HaiYing[1];Lu YunXiang[1];Zhu Xiang[1];Peng ChangJun[1];Hu Jun[1];Liu HongLai[1];Hu Ying[1]

机构：[1]E China Univ Sci & Technol, Dept Chem, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2012

卷号：55

期号：8

起止页码：1566

外文期刊名：SCIENCE CHINA-CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000307351500012)】；

基金：This work was financially supported by the National Basic Research Program of China (2009CB219902), the Natural Science Foundation of Shanghai (11ZR1408700) and the National Natural Science Foundation of China (21136004 and 21103047).

语种：英文

外文关键词：halogen bonding interactions; CO2 physical absorption; calculations

摘要：Halogen bonding interactions between several halogenated ion pairs and CO2 molecules have been investigated by means of density functional theory calculations. To account for the influence of solvent environment, the implicit polarized continuum model was also employed. The bromide and iodide cations of ionic liquids (ILs) under study can interact with CO2 molecules via XaEuro broken vertical bar O interactions, which become much stronger in strength than those in the complexes of iodo-perfluorobenzenes, very effective halogen bond donors, with CO2 molecules. Such interactions, albeit somewhat weaker in strength, are also observed between halogenated ion pairs and CO2 molecules. Thus, the solubility of CO2 may be improved when using halogenated ILs, as a result of the formation of XaEuro broken vertical bar O halogen bonds. Under solvent effects, the strength of the interactions tends to be weakened to some degree, with a concomitant elongation of intermolecular distances. The results presented here would be very useful in the design and synthesis of novel and potent ILs for CO2 physical absorption.