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 t...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∞ of 34 organic solutes in ionic liquids(ILs) 1-butyl-3-methylimidazolium trifluoromethanesulfonate(BMIMCF3SO3) and 1-propyl-2,3-di-methylimidazolium tetrafluoroborate(PDMIMBF4) 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.展开更多
基金Supported by the Beijing Municipal Training Programme for the Excellent Talents(Grant No.20081D0500500140)
文摘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∞ of 34 organic solutes in ionic liquids(ILs) 1-butyl-3-methylimidazolium trifluoromethanesulfonate(BMIMCF3SO3) and 1-propyl-2,3-di-methylimidazolium tetrafluoroborate(PDMIMBF4) 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.
