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