Table 3.

The number of B3LYP/6–31G(d) potential energy minima found for 7a/8a, 7b/8b within each conformational ensemble.

Conformer	7a	8a	7b	8b
Total	16	14	8	8
ψax-CO2Me	8	6	4	4
ψeq-CO2Me	8	8	4	4
exo-2’-Cl	8	8	-	-
endo-2’-Cl	8	6a	-	-
ax-H2	8	6	4	4
eq-H2	8	8	4	4
H-bondb	12	12	6	6
No H-bondc	4	4	2	2

^aTwo conformers, namely ψ_ax-CO₂Me, endo-2’-Cl, ax-H2, were not found in the initial conformational search, likely due to their expected high energy.

^bIntramolecular H-bonding of H2 to C=O or OMe deduced from H2$\cdots$O distances ranging from 2.3 – 2.7 Å.

^cLack of H-bond deduced from H2$\cdots$O > 3.7 Å.