三乙基铵硫酸氢盐离子液体与吡啶/吡咯相互作用的密度泛函理论研究

Density Functional Theory Study on the Interaction between Triethylammonium Hydrogen Bisulfate Ionic Liquid and Pyridine/Pyrrole

采用密度泛函理论方法在wb97xd/6-311 g(d,p)水平上考察了三乙基铵硫酸氢盐离子液体与吡啶/吡咯的相互作用.在相同水平下,采用平衡校正方法消除基组重叠误差计算了相互作用能.对优化的结构进行了自然键轨道、非共价作用和分子中的原子理论分析.优化结构、相互作用能、自然键轨道、非共价作用和分子中的原子分析结果表明,氢键作用在三乙基铵硫酸氢盐离子液体与吡啶相互作用中起着重要的作用,而三乙基铵硫酸氢盐离子液体与吡咯之间既存在着氢键作用,也存在着明显的范德华作用.

In this paper,the interaction between Triethylammonium Bisulfate ionic liquid and Pyridine/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 calculate 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 important 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.