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| Keywords | |
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organic compounds |
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quantum chemical descriptor |
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ionic liquids |
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activity coefficients at infinite dilution |
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TLSER |
| Authors | |
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GE MingLan |
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XIONG JieMing |
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WANG LiSheng |
| PubMed | |
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Article by GE MingLan |
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Article by XIONG JieMing |
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Article by WANG LiSheng |
Theoretical prediction for the infinite dilution activity coefficients of organic compounds in ionic liquids
GE MingLan1, XIONG JieMing1 &|WANG LiSheng2
1 Department of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China;
2 School of Chemical Engineering and Environment, Beijing Institute of Technology, Beijing 100081, China
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 devel-oped to characterize the activity coefficients at infinite dilution γ∞i of 34 organic solutes in ionic liquids (ILs) 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([BMIM][CF3SO3]) and 1-propyl-2,3-di- methylimidazolium tetrafluoroborate ([PDMIM][BF4]) at 323.15 K. The results showed that the model had an good correlation and could successfully describe γ∞i. In addition, correlation parameters are analyzed to understand the interactions that affect infinite dilution activity coefficients.
Supported by the Beijing Municipal Training Programme for the Excellent Talents (Grant No. 20081D0500500140)