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Keywords:

  • chirality;
  • density functional calculations;
  • solvent effects
Thumbnail image of graphical abstract

The solvent makes the difference: Quantum chemical investigations show that chiroptical properties can originate mainly from a chiral solvent shell rather than from the chiral solute. By using this approach it is possible to explain, for example, why the optical rotation of (S)-methyloxirane is positive in water, but has a relatively strong negative value in benzene (see picture; red: (S)- or (R)-methyloxirane, blue benzene).