Study on Structure Property of Different Cation and Anion Morpholinium Ionic Liquid

By using density functional theory (DFT) at B3LYP/6-31G* levels, The effect of optimized geometries and binding energies of morpholinium ionic liquid have been studied by different anions or cations. The computed results indicate that the ionic liquid formed by different anions and cations has three structures (mon, nop, orth) and six positions. Three hydrogen bond have been formed in each position. The hydrogen bond between halogen ion and hydrogen atom connected with morpholinium ring is strongest. 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 hydrogen binding length and binding energies.