| Abstract
| - A molecular force field for the computer simulation of ionic liquids is evaluated a posteriori by confrontationagainst Raman spectroscopic data, published after the force field had been formulated. Specifically, the termsin the force field describing the conformational aspects of dialkylimidazolium cations, which were specificallydeveloped for these compounds using high level ab initio calculations, are those affecting the distribution ofconformers in simulated ionic liquids. Those distributions are compared with analyses of the liquid-phaseRaman spectra, and the features of a series of dihedral torsions along the alkyl side chains in 1-alkyl-3-methylimidazolium cations in several ionic liquids are discussed.
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