Directing influences of aromatic substituents: Research discovery
  1. Effect of replacing O-H by Nitrogen or halogen acids
  2. Change DIST1/2 constraints from < 0.3Å to other values.
  3. Change TOR1 constraint to explore effect of orientation of the axis of the hydrogen bond wrt the plane of the aromatic ring.
  4. Change constraint of R to <0.05 and/or temperature of collection < 140K.
  5. Change QA to any of NO2, CN, SO3H, R3N+ (electron withdrawing rather than donating groups)
  6. Change QA to specific groups (NH2 etc)
  7. Effect of adding further groups QB, in various orientations wrt QA
  8. Change DIST1/2 to explore distribution of ortho vs para.
  9. Explore outliers in each distribution!