Smart Design of Sustainable and Efficient ILs

Abstract

The expanding applications of ionic liquids (ILs) give rise to a need to combine their efficiency with their environmental and economic sustainability. Experimental investigations can explore only a tiny portion of the enormous chemical space covered by IL cation and anion combinations. Hence the utility of the recently derived in silico VolSurf+ descriptors to develop quantitative structure–property relationships (QSPRs). In this context, multivariate data-driven approaches taking into account the simultaneous variation of both anionic and cationic counterparts of ILs turn out to be suitable to predict ILs toxicities as well as physico-chemical properties by means of partial least squares (PLS) modelling. Examples of applications for the design of sustainable and efficient ILs are reported and the potentialities of such multivariate approaches for smart ILs and materials design are pointed out.

Data‐Driven Modelling of Gas Solubility in Ionic Liquids Using Principal Properties as Orthogonal Descriptors

“…In some cases PLS is not able to provide satisfactory models, due to a particular data structure where the orthogonal information contained in the X ‐block is strong. According to our modelling strategy illustrated in detail elsewhere, we adopted here a chemometric tool called Orthogonal PLS (OPLS) suitable to handle such data matrices by discriminating between the predictive and orthogonal X ‐variation.…”

Gas principal properties as new compact descriptors for data-driven gas solubility modelling

“…21 Such an approach has been illustrated in detail and allowed design of ILs for specific applications. 22 The above examples illustrate the use of PPs as molecular descriptors for building blocks to predict the biological or physico-chemical properties of more complex chemical entities. An interesting example of PPs multivariate optimization of a chemical process with three chemical building blocks is provided by the Fischer indole synthesis 23,24 a two-step synthesis involving the reaction of ketones with phenylhydrazones and ring closure in the presence of an acid.…”