An application of the consistent charge equilibration (CQEq) method to guanidinium ionic liquid systems

The consistent charge equilibration (CQEq) method is applied to guanidinium chloride ionic liquid systems. The QEq parameters are optimized for methyl substituted guanidinium chlorides to represent the atomic charges by quantum chemical calculations with six atom types for H, C, N and Cl atoms. The atomic charges and optimized structural parameters are compared with quantum chemical calculations.