Vibrational Circular Dichroism to explore local organisation of non-conventional solvents – DICHROSOL

Vibrational circular dichroism (VCD) is the very small difference in absorption by a chiral molecule between right- and left- circularly polarized light, in the infrared (IR) range. It is an extremely sensitive probe of molecular interactions, conformational changes, and organization of solids. The DICHROSOL project will combine experimental and theoretical approaches to IR and VCD absorption spectroscopy in innovative solvents such as ionic liquids or deep eutectic solvents, after a first step of validation of the methods on crystalline solids. Experimental measurements of IR and VCD spec-tra in the near-IR region, for a wide range of systems and under different temperature conditions, will be interpreted by molecular dynamics (MD) simulations. This will require the adaptation and application of ab initio MD methods or methods based on new generation force fields, which have been recently developed for species in solution or crystalline solids, to these solvents involving strong interactions. In particular, the project will use the spatial non-locality of the VCD signal to probe the crystal symmetry, the local organization of a solvent (ionic liquids or deep eutectic solvents), solute-solvent interactions. Particular emphasis will be put on understanding chirality transfer between solute and solvent, selectivity of the interactions between a chiral solvent and the two enantiomers of a chiral solute, as well as the definition of local indicators of chirality.