Raman and infrared spectra and ab initio calculations of C(sub 2-4)MIM imidazolium hexafluorophosphate ionic liquids

Article Abstract:

The Raman and infrared spectra of a series of 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids are recorded and analyzed using density functional theory (DFT) and RHF methods at the 6-311+G(2d,p) computational level. The vibrational spectra calculated at the RHF/6-311+G-(2d,p) level require a correlation factor of 0.89 and a correlation efficient R(super 2) of 0.999 using the fully optimized structures.

Usage, Density functionals, Density functional theory, Carbon compounds, Structure

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Insights into the structure and dynamics of a room-temperature ionic liquid: Ab initio molecular dynamics simulation studies of 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][P[F.sub.6]) and the [bmim][P[F.sub.6]-C[O.sub.2] mixture

Article Abstract:

Ab initio molecular dynamics studies are carried out on liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][P[F.sub.6]) and its mixture with C[O.sub.2] using the Car-Parrinello molecular dynamics method. Results are compared and difference is found in some respects.

Molecular dynamics, Azo compounds

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