Geometry Optimization and Electronic Structure of Trigeminal Tricationic Ionic Liquids: A Density Functional Theory Study

Ionic liquids (ILs) are salts that are liquid at room temperature [1]. They have manyapplications in industry and lab. Trigeminal tricationic ionic liquids (TTILs) are a special class ofILs. They are made of three imidazolium or piridunum cations linked to each other linear ortriangular. TTILs have been used in all areas of separation science, including extractions, gaschromatography, and supported liquid membranes [2].In this study, we choose TTILs (Scheme 1) based on imidazolium cation in combinationwith halide anions. Electronic structure, optimized geometry and gas-phase properties areinvestigated using density functional theory (DFT) calculations. The interaction energy between the [tricationc]3+ cation and halide anions in the most stableconfigurations are calculated. Hydrogen bonds are analyzed by the atoms in molecules (AIM)and natural bond orbital (NBO) analysis. The ion pairs interaction decrease with increasing thehalide atomic weight.

کلیدواژه ها:

Trigeminal Tricationic Ionic Liquids ، Density Functional Theory ، Hydrogen Bonds