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.
关键词
三乙基铵硫酸氢盐/吡啶/吡咯/相互作用/密度泛函理论
Key words
Triethylammonium Hydrogen Bisulfate/Pyridine/Pyrrole/interaction/density functional theory
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