Quantum chemical study on structure property of double anion pyridinum ionic liquid

By using density functional theory (DFT) at B3LYP/6-311G* levels, The effect of optimized geometries and binding energies of pyridinum ionic liquid have been studied by different anions or cations. The computed results indicate that there are two main configurations (C2-Py and c2-PyP) in the ionic liquid formed by pyridinum with two halogen ions. There are three combinative location between anions and cations in each configuration. The hydrogen bond between halogen ion and hydrogen atom in pyridine ring is strongest and shortest. All reactions are exothermic, the binding energies between anions or cations are very larger that indicate reciprocity between anions or cations are very stronger. Different anions or cations can affect their binding energies.