Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid

Abstract

A computational study on the new generation of the ionic liquids based on the amino acids has been performed using the quantum chemistry concepts such as natural bond orbital and atom in molecule analysis. Especially, obtained results on the [dMA][Gly] show that the best configuration for these pair is the S1 situation from the energy point of view. AIM analysis by using the electron density and laplacian parameters confirmed the better hydrogen bonding at the S1 region according to the NBO results.