Electronic structure and normal frequencies are investigated to analyze the hydrogen bonding interactions between mono vs di cation of the ionic liquids. Different conformers are studied based on hydrogen bonding sites between cation and anion of ionic liquid. The interaction strength is explained by analyzing the characteristics vibrations. Consequences of the interactions to the vibrational spectrum of the lowest energy conformer of the three ion pairs are discussed in details. Atoms in molecules theory is employed to characterize the hydrogen bonding strength between cation and anion.

Electronic structure and normal frequencies investigations of hydrogen bonding interactions between mono VS di cation of ionic liquids

2019 Spring National Meeting

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