Hydrogen bonding in biocompatible ionic liquids: an ab-initio characterization of dimeric interactions

Abstract

CO 2 capture at the production site represents one of the accessible ways to reduce its emission in the atmosphere. In this context, CO 2 chemisorption is particularly advantageous and is often based on exploiting a liquid containing amino groups that can trap CO 2 due their propensity to react with it to yield carbamic derivatives. A well-known class of ionic liquids based on amino acids anions might represent an ideal medium for CO 2 capture because, at difference with present implementations, they are known to be fully biocompatible. One of the problems is however the relatively low molar ratio of CO 2 absorption. Increasing this ratio turns out to be possible by choosing appropriate anions. We present here a set of accurate computations to elucidate the possible reaction paths that allow the anion to absorb two CO 2 molecules, thus effectively doubling the overall intake. An extensive exploration of some reaction mechanisms suggests that some of them might be quite efficient even under mild conditions.

Microstructures of Choline Amino Acid based Biocompatible Ionic Liquids

“…Donne et al. performed $${ab\hskip0.25eminitio}$$ MD simulations to evaluate inter‐atomic forces between different deprotonated amino acids and cholinium cations [74] . Their analysis revealed that the amino acid anions incorporated both hydrogen bond donors and acceptors result in strong hydrogen bonding interactions between the anions.…”

Design and applications of biocompatible choline amino acid ionic liquids

“…4. 160,162,165,[168][169][170][171] Other interactions have also been explored by Bodo's group, who calculated dimers of different amino acid anions and zwitterions. 170,172 They noticed aggregation phenomena among anions, enabled by H-bonds between the amine and carboxylate groups.…”