An insight into the intermolecular vibrational modes of dicationic ionic liquids through far-infrared spectroscopy and DFT calculations.

ABSTRACT: Dicationic ionic liquids (DILs) are a subclass of the ionic liquid (IL) family and are characterized by two cationic head groups linked by means of a spacer. While DILs are increasingly attracting interest due to their peculiar physico-chemical properties, there is still a lack of understanding of their intermolecular interactions. Herein, we report our investigations on the intermolecular vibrational modes of two bromide DILs and of a bistriflimide DIL. The minimal possible neutral cluster of ions was studied as a simplified model of these systems and was optimized at the DFT level. Normal modes of two sandwich-like conformers were then calculated using the harmonic approximation with analytical computation of the second derivatives of molecular energy with respect to the atomic coordinat

SUBMITTER: Guglielmero L 

PROVIDER: S-EPMC9072084 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature