Theoretical Study on Electronic Structure and Charge of Pyridazinium- Based Ionic Liquid Catalysts with Halides, and Other Anions

In this paper, some ionic liquids as catalyst have been studied theoretically. All calculations have been performed by using Gaussian 09 using B3LYP and HF methods in conjunction with 6-31+G* and 6-311++G** basis sets. Atomic charges and dipole moment and binding energies of ionic liquid compounds have been considered

کلیدواژه ها:

Ionic Liquids ، Density Functional Theory ، Binding Energy