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In the last years, the potential of using ionic liquids (IL)s as anenvironment for nanoparticle (NP) synthesis has been demonstrated and inparticular, triggering NP formation in ILs by electron irradiation has beenreported as a very simple and clean route for NP production. Starting from therecent evidence for a correlation between an IL's capability to support NPproduction and the radiochemical instability of the IL's cation, we usedconceptual Density Functional Theory (DFT) to provide a pre-screening of a setof different IL cations. The screened quantity is the net electrophilicitywhich we suggest as possible measure of this instability. Therefore, our worknot 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 toobtain information about any other IL of interest. Moreover, our theoreticalapproach outlines a strategy which may reduce a lengthy experimentalinvestigation for the identification of the most suitable IL for a particularreaction.

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