Transition states as chiral discriminators
- Produce the density and RDG data for each
enantiomer so that only the intermolecular contributions are included
- Spline the results to obtain the low lying line of these data.
- This spline enables comparison of the interactions in the enantiomers:
- Integrate the points in a given enantiomer (S) that lie below the spline line of the other enantiomer (R).
- 1672 grid points for 7c-R (density integration 257.14)
- 55 attractive grid points for 7c-S not present in 7c-R (density integration 2.31)
- The (R) enantiomer has practically no interactions which are not present in (S)
- The (S) enantiomer shows extra attractive interactions not present in (R)