文献类型：期刊文献

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

作者：Li, Hai Ying[1]; Lu, Yun Xiang[1]; Zhu, Xiang[1]; Peng, Chang Jun[1]; Hu, Jun[1]; Liu, Hong Lai[1]; Hu, Ying[1]

机构：[1] State Key Laboratory of Chemical Engineerin0g, Department of Chemistry, East China University of Science and Technology, Shanghai 200237, 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：EI(收录号：20123815448903)

语种：英文

外文关键词：Ionic liquids - Continuum mechanics - Density functional theory - Molecules - Solvents - Chemical bonds - Halogenation - Ionic strength

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 X···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 X···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. ? Science China Press and Springer-Verlag Berlin Heidelberg 2012.