Abstract
We computed specific optical rotations (ORs) in solution for forty-two solute–solvent combinations, involving seventeen chiral solutes and eight achiral solvents, using cam-B3LYP/aug-cc-PVTZ. Explicit solvent effects were considered by calculating Boltzmann-averaged ORs from multiple conformers of a 1:1 solute–solvent complex, with additional implicit solvation. The PCM solvation model correctly predicted OR signs for all combinations, while the “1:1 complex plus PCM“ schemes misjudged it in two cases. Norbornenone in cyclohexane displayed the largest absolute deviation, indicating an inadequate description of the cam-B3LYP functional’s delocalized electronic structure. Incorrect OR signs for fenchone in methanol with the ”1:1 complex plus PCM“ schemes underscored the limitations of our simplistic scheme, which incorporates explicit effects by averaging one-to-one interactions between solute and solvent. Considering computational costs, the ”1:1 complex plus PCM“ scheme may not be the optimal choice for our test set, as the PCM model alone suffices for accurate specific OR calculations in solution.
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