Table 2.
Relative energy difference between the conformers when the group –B(OH)2 is 90° of the benzene ring in the systems I: ortho, II: meta and III: para. In each case, the dihedral angle is between C12–C13–B–O.
| Conformer | Isomers | |||||
|---|---|---|---|---|---|---|
| I (90°) | II (90°) | III (90°) | ||||
| Energy (Hartrees) | * ΔE (kcal/mol) | Energy (Hartrees) | * ΔE (kcal/mol) | Energy (Hartrees) | * ΔE (kcal/mol) | |
| cis–trans (ct) | −1173.13188159 | 0.0 | −1173.13317105 | 0.0 | −1773.13273599 | 0.0 |
| trans–trans (tt) | −1173.12910953 | 1.7 | −1173.13082945 | 1.5 | −1173.13071757 | 1.3 |
| cis–cis (cc) | −1173.12453200 | 4.6 | −1173.12514551 | 5.0 | −1173.12527473 | 4.7 |
* Energies differences relative to more stable conformer: ct.