Conclusions:

• Quantum mechanical calculations are now of sufficient accuracy to:
  • Check previously assigned absolute configurations of Scalemic molecules
  • with up to ~150 atoms
• By (statistical) comparison with instrumental measurement of up to four types of chiroptical properties
  • Some of which can ONLY be assigned by calculation
• Although ~1.2M molecules are reported as scalemic ...
• only a tiny proportion of the absolute configurations have been checked by more than ONE (independent) method
  • We have checked ~10 (conformationally unique) molecules in our group
  • Four required reassignment!
• The NCI index has promising potential for..
  • Identifying the zones of crucial difference in enantioselectivity
  • And helping the design of new generations of chiral catalyst