Molecular force field for ionic liquids III: Imidazolium, pyridinium, and phosphonium cations; Chloride, bromide, and dicyanamide anions

The calculations of equilibrium thermodynamic and structural properties concerning the cations alkylimidazolium, tetra-alkylphosphonium, and N-alkylpyridinium, and anions chloride, bromide, and dicyanamide is reported. The results show that the rotation of the methyl group around the NAP-C1 bond in N-methylimidazolium is almost free, whereas the C1-C2 bond in longer alkyl chains adopts an orientation perpendicular to the aromatic ring.