Theoretical prediction for the infinite dilution activity coefficients of organic compounds in ionic liquids

• 来源期刊: 科学通报（英文版）
• 年，卷（期）: 2009,（13）
• 页码范围: 2225-2229
• 页数: 5页
• 语种: 英文
• DOI: 10.1007/s11434-009-0251-y

摘要

On the basis of the theoretical linear solvation energy relationship (TLSER) suggested by Wilson et al.and the quantum chemical descriptors computed by AM1 Hamiltonian,a predicting model was developed to characterize the activity coefficients at infinite dilution γi∞ 34 organic solutes in ionic liquids (ILs) 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([BMIM][CF3SO3]) and 1-propyl-2,3-dimethylimidazolium tetrafluoroborate ([PDMIM][BF4]) at 323.15 K.The results showed that the model had an good correlation and could successfully describe γi∞.In addition,correlation parameters are analyzed to understand the interactions that affect infinite dilution activity coefficients.