Ionic liquids (ILs) are a class of novel compounds composed exclusively of organic cations and inorganic anions. Unlike ionic solids, in which the ions are relatively small and thus can pack closely to each other, the bulkiness of both the cation and anion prevents such packing, thereby lowering the lattice energy. Consequently, ionic liquids have been classiﬁed as ionic compounds that have melting points at temperatures of 100 °C or lower. In this study, the interactions between three anions (BF4–, PF6– and ClO4–) and 6-amino-6-deoxy hexopyranose (ADHP) as cation have been investigated by the state of the art DFT study with the B3LYP/6-311++G(d,p) basis set. Based on the calculated interaction energy, it was found the PF6– have the highest interaction energy. The interaction between the selected cation and the anion PF6– in the most stable conﬁgurations of ion pairs is a hydrogen bonding interaction. The geometry optimization of studied structures was performed with DFT computation and the optimized structures were used to carry out Natural Bond Orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM). These hydrogen bonds (H bonds) were analyzed by the QTAIM and NBO. Finally, several correlations between electron densities in bond critical points of hydrogen bonds and interaction energy as well as vibrational frequencies in the most stable conﬁgurations of ion pairs have been checked.

Ionic liquid based on 6-amino-6-deoxy hexopyranose cation and BF4–, PF6– and ClO4– as anion: A DFT study on the structure and clectronic properties

250th National Meeting (2015)

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