I&EC 129 |
| The development in the last years of molecular models for ionic liquids was received with great interest by the scientific community. However, the validation of those models against experimental data remains a critical issue to the present day. In a recent article [JPCA 109, 8976 (2005)] it was demonstrated using Raman spectroscopy data and quantum chemical calculations that the 1-ethyl-3-ethylimidazolium cation contained in different ionic liquids exists as a mixture of two main conformers. These results confirmed the soundness of the approximations used when developing a systematic molecular force-field for ILs by the authors of this presentation [JPCB 108, 2038 (2004)]. In another recent publication [JPCB 109, 19018 (2005)], the existence of conformers of 1-butyl- and 1-hexyl-3-methylimidazolium cations was also demonstrated. In this presentation we will validate our force-field against the spectroscopic and ab initio data by confronting them with condensed phase dihedral distribution results obtained from MD simulations. |
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Ionic Liquids: Not Just Solvents Anymore OR Ionic Liquids: Parallel Futures (Sponsored by Green Chemistry and Engineering, Separation Science and Technology and Novel Chemistry with Industrial Applications Sub-Divisions)
8:00 PM-10:00 PM, Sunday, 26 March 2006 Georgia World Congress Center -- Ex. Hall B4, Poster
Division of Industrial and Engineering Chemistry |