Quantum mechanical and molecular dynamic approaches to describe solvation effects by neoteric solvents

• Published in: Current opinion in green and sustainable chemistry 2020-12, Vol.26, p.100395, Article 100395
• Main Authors: Ormazábal-Toledo, Rodrigo, Contreras, Renato
• Format: Article
• Language: English
• ISSN: 2452-2236; 2452-2236
• DOI: 10.1016/j.cogsc.2020.100395

This review deals with the problem of designing safer solvents for chemical transformation and chemical processes. These materials generically defined as neoteric solvents include the well known ionic liquids (ILs) and more recently, deep eutectic solvents (DESs). Super critical fluids also pertain to this class, but we will restrict our review to the former, IL and DES. The main object of this study is the description of properties of these solvents at a molecular level. Both IL and DES share a huge combinatorial flexibility leading to a formidable number of new solvents that can be prepared; and it is in this line that theory may help. This is because most of the binding properties to a wide variety of solutes may conveniently be described in terms of the electronic structure of matter, using quantum mechanical models, classical molecular dynamics and ab-initio molecular dynamics. The theoretical approach helps in the task of identifying and predicting optimal structures for specific applications. [Display omitted] •Molecular interactions take place in ionic liquids and deep eutectic solvents.•Theory assists the design of new ionic liquids and deep eutectic solvents.•Molecular dynamics provide realistic 3D structure network of IL and DES.