Net electrophilicity as computational route for the choice of favorable ionic liquids in nanoparticle production

TL;DR

This paper introduces a computational method using net electrophilicity from DFT to predict which ionic liquids are most suitable for nanoparticle synthesis via electron irradiation, potentially reducing experimental efforts.

Contribution

It proposes a novel theoretical approach based on net electrophilicity to pre-screen ionic liquids for nanoparticle production, linking electronic properties to experimental outcomes.

Findings

Net electrophilicity correlates with IL's ability to support nanoparticle formation.

The method can predict suitable ILs, reducing experimental screening.

The approach is extendable to other properties and ILs.

Abstract

In the last years, the potential of using ionic liquids (IL)s as an environment for nanoparticle (NP) synthesis has been demonstrated and in particular, triggering NP formation in ILs by electron irradiation has been reported as a very simple and clean route for NP production. Starting from the recent evidence for a correlation between an IL's capability to support NP production and the radiochemical instability of the IL's cation, we used conceptual Density Functional Theory (DFT) to provide a pre-screening of a set of different IL cations. The screened quantity is the net electrophilicity which we suggest as possible measure of this instability. Therefore, our work not only gives a measure for the likelihood of NP generation in different ILs, but it also provides a model which can further be extended and applied to obtain information about any other IL of interest. Moreover, our theoretical approach outlines a strategy which may reduce a lengthy experimental investigation for the identification of the most suitable IL for a particular reaction.