Issue 18, 2021

Modelling biocompatible ionic liquids based on organic acids and amino acids: challenges for computational models and future perspectives

Abstract

In this short review I shall highlight the basic principle and the difficulties that arise in attempting the computational modeling of seemingly simple systems which hide an unexpected complexity. Biocompatible ionic liquids which are based on the coupling of organic or amino acid anions with metabolic cations such as cholinium are the target of this review. These substances have been the subject of intense research activities in the last few years and have attracted the attention of computational chemists. I shall show that the computational description of these substances is far from trivial and requires the use of sophisticated techniques in order to account for a surprisingly rich chemistry that is due to several phenomena such as polarization, charge transfer, proton transfer equilibria and tautomerization reactions.

Graphical abstract: Modelling biocompatible ionic liquids based on organic acids and amino acids: challenges for computational models and future perspectives

Article information

Article type
Review Article
Submitted
04 Jan 2021
Accepted
23 Mac 2021
First published
23 Mac 2021

Org. Biomol. Chem., 2021,19, 4002-4013

Modelling biocompatible ionic liquids based on organic acids and amino acids: challenges for computational models and future perspectives

E. Bodo, Org. Biomol. Chem., 2021, 19, 4002 DOI: 10.1039/D1OB00011J

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