Effect of ether functionalization and alkyl chain length on the structure and electronic properties of ammonium ionic liquids

The effect of alkyl chain length and ether functionalization on the geometrical and electronic structures of the ammonium-based ionic liquids was studied by density functional theory calculations. The magnitude of the cation-anion interaction energy decreases with increasing side-chain length. The interaction between cations and the chloride anion in the most stable conformers was investigated using the Natural Bond Orbital and NonCovalent Interaction analyses. The molecular electrostatic potential maps were used to find favorable interaction sites of cations. Moreover, the standard heats of formation were evaluated by combining G3(MP2) theory calculations with the atomization reaction approach.

Automated summary

The study investigated the effects of alkyl chain length and ether functionalization on the geometrical and electronic structures of ammonium-based ionic liquids. It was found that the interaction energy between cations and chloride anions decreases with increasing side-chain length. Additionally, molecular electrostatic potential maps were used to identify favorable interaction sites of cations.