Why theoretical chemistry?

Modeling of solvent effect of molecular liquids has an extensive background; however, the modeling of IL systems is still in its infancy. Recently, we have shown that both the liquid structure and solvation properties of imidazolium based ILs are well reproduced in the framework of RISM integral equation theory. Such approach allows to obtain the liquid structure and the spatial distribution of a ionic solvent around a solute with a very reduced computational cost (minutes) if compared to the one required for molecular dynamics or Monte Carlo simulations (weeks). In this moment, RISM approach is applied to understand the solvation processes of stable compounds and short lived species (intermediates and transition states) in model ionic liquids and how they might differ from the same processes carried out in conventional molecular solvents.

The large unpredictability of ionic liquids properties as solvents, as catalysts, as materials deserve a multidisciplinary approach. For this reason we combine chemical evidences as reactivity and selectivity and physico-chemical measurements with computational studies. To explicate the solvent effects of ionic liquids on organic reactivity we use ab-initio calculation on clusters constituted by the reaction actors and one or more ions. This supermolecular approach can explicate specific ion-substrate interactions that are fondamental to understand chemical reactivity in ionic liquids.

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