Density Functional Theory Study on the Interaction between Triethylammonium Hydrogen Bisulfate Ionic Liquid and Pyridine/Pyrrole
In this paper,the interaction between Triethylammonium Bisulfate ionic liquid and Pyri-dine/Pyrrole is investigated using density functional theory at the wb97xd/6-311++g(d,p)level.At the same level,the equilibrium correction method is used to eliminate the base group overlap error and calcu-late the interaction energy.Natural bond orbital,non-covalent interaction and atomic theory analysis is conducted on the optimized structure.The analysis results indicate that Hydrogen bonding plays an impor-tant role in the interaction between Triethylammonium Sulfate Ionic liquid and Pyridine.There are both Hydrogen bonding and van der Waals interactions between Triethylammonium Bisulfate ionic liquid and Pyrrole.
Triethylammonium Hydrogen BisulfatePyridinePyrroleinteractiondensity functional theory
万方数据
维普
