Non-trivial chiroptical responses (II). Solvation effects: TD-DFT and ab initio MD studies on austdiol

This study shows that the accuracy of ab initio MD simulations in the description of short-range solute-solvent interactions, although very demanding in terms of computational effort, may eventually be necessary to characterize subtle solvent-related perturbations to the calculated chiroptical properties of chiral molecules: in fact, TD-DFT calculations without explicit treatment of solvation would have led to a wrong assessment of absolute configuration for austdiol.