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 (IL) and more recently, Deep Eutectic Solvents (DES). 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.

本文涉及设计用于化学转化和化学过程的更安全溶剂的问题。这些通常被定义为现代溶剂的材料包括众所周知的离子液体（IL）和最近的深共晶溶剂（DES）。超临界流体也属于此类，但我们将仅对前者IL和DES进行审查。这项研究的主要目的是在分子水平上描述这些溶剂的性质。IL和DES都具有巨大的组合灵活性，从而导致可以制备大量新溶剂。理论可以在这一方面提供帮助。这是因为可以使用量子力学模型方便地根据物质的电子结构来描述与多种溶质的大多数结合特性，经典分子动力学和从头算分子动力学。理论方法有助于确定和预测针对特定应用的最佳结构。