Ionic liquid based on 6‐amino‐6‐deoxy hexopyranose cation and BF4¯, PF6¯, and ClO4¯ as anions: A DFT study on the structural and electronic properties

In this study, the structural and electronic properties of a carbohydrate‐based (6‐amino‐6‐deoxy hexopyranose ADHP]) ionic liquid were explored. The interactions among 3 anions (BF₄^¯, PF₆^¯, and ClO₄^¯) and ADHP as cation were investigated at B3LYP/6‐311++G(d,p) level. Based on the calculated interaction energy, it was found that PF₆^¯ anion has the highest interaction energy with ADHP. It was found that the hydrogen bonds play an important role in the interaction of ion pairs. The nature of hydrogen bonds in the optimized ion pars was analyzed by using natural bond orbital analysis and the quantum theory of atoms in molecules. The linear relationship between electron density at the bond critical points of hydrogen bonds and the interaction energy values was checked.