B3LYP and MP2 methods have been employed to investigate the reaction between 1-(4- butylamino)-3-methyl imidazolium chloride ionic liquid (IL) and CO2 at 6-311++G** level. Three ILs and three molecular complexes from ILs absorbing CO2 were optimized,and the vibration frequency calculation confirmed their stability. The energy calculations showed that the interaction energies between ion-pair are more than -340kJ/mol, and those between ILs and CO2 are more than 16kJ/mol. Further research based on NBO and AIM calculations showed that the interactions between ions are mainly hydrogen bonds, which are reinforced by charge dispersion and redistribution effect. The interaction between ILs and CO2 belongs to intermolecular interactions, which improves the reaction between ILs and CO2 mainly via physical absorptions. At the molar absorbing ratio of 1:1,the resulting products are molecular complexes.

Absorption characteristics of CO<sub>2 </sub>based on 1-(4-butylamino)-3-methyl imidazolium chloride ionic liquids

248th National Meeting (2014)

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Absorption characteristics of CO2 based on 1-(4-butylamino)-3-methyl imidazolium chloride ionic liquids

Absorption characteristics of CO₂based on 1-(4-butylamino)-3-methyl imidazolium chloride ionic liquids