Solvation Effects of Organic Reactions in Ionic Liquids, Deep Eutectic Solvents, and Conventional Solvents

Chemical reactivity is determined by the ability of a solvent to interact with the electrophile/nucleophile pair (solute), intermediates, and transition states (TS) structures along the reaction pathway. Most reactions are performed in conventional solvents (water and organic solvents) and more recently, in room temperature ionic liquids (RTILs), binary mixtures of them, and Deep Eutectic Solvents (DES). DESs are systems formed from a eutectic mixture of Lewis or Brønsted acids and bases which can contain a variety of anionic and/or cationic species. Their high combinatorial flexibility has converted these materials into “designer solvents” or “task specific” solvents. The main difference between conventional organic solvents (COS) and RTILs are the electrostatic solvent-solvent interactions. These interactions, that in the COS are moderate dipole-dipole interactions, in the RTILs they become the leading term (ion ion interactions) that are expected to outweigh the target solute-solvent interactions. Solute solvent interactions contain the relevant information about catalysis, stabilizing/destabilizing effects and selectivity processes.

Knowledge and understanding of solvation effects in organic reactions can be used to interpret the preferential solvation in the first shell solvation and its incidence on the reaction mechanism, selectivity and catalytic properties. This Research Topic will focus on the integration of experimental & theoretical aspects with an emphasis on synthesis and physicochemical properties, RTILs and DES as reaction media and their influence on reaction mechanisms, intra- and inter-molecular solute-solvent interactions, activation/deactivation patterns and potential energy surface analysis, focalized in organic reactions.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Synthesis and characterization of new ionic liquids and deep eutectic solvents as reaction media.
• Ionic liquids and their applications in catalysis.
• Biocatalysis in ionic liquids and mixtures of them.
• Reaction mechanism studies in COS, DES and RTILs in order to assess medium effect on reaction barriers and catalytic behaviours from experimental point of view.
• Chemical reactivity from fundamental electronic structure of matter descriptors.
• Kinetics and Reaction Mechanisms on Organic Reactions in reaction media of varying polarity.
• Neoteric Solvents.