Abstract
Magnetic Ionic Liquids (MILs) are room temperature ionic liquids composed of a metal–containing anion and an organic cation, which present paramagnetic properties that make them interesting materials for industrial applications. Molecular modeling calculations of MILs from the combinations of four 1-N-alkyl-3-methylimidazolium (NMIm) cations and the anions: tetrachlorideferrate (III), tetrabromideferrate (III), heptachlorideferrate (III) and heptabromideferrate (III) have been carried out using DFT methods. The dependence of properties, such as energies, dipole moments and magnetic couplings, on the chain length has been studied and compared with similar nonmagnetic ionic liquids containing chloride aluminate anions. Density and viscosity were estimated using COSMO-RS obtaining good agreement with experimental data.
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