Quantum Mechanical Study on Structure and Charge of Pyrimidinium-Based Ionic Liquid Catalysts with Halides, and Other Substituents

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. Relationship between dipole moment and melting point are also studied.

کلیدواژه ها:

Ionic Liquids ، Density Functional Theory ، Binding Energy