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The dihedral angles labelled as τ are defined based on the atomic numbering shown in (a). Plots of energy as a function of each of the four dihedral angles present in the flexible portion of the spacer of compound 2 at the B3LYP/6-31G(d) level of theory (36 × 10° steps) are given along with 6-term Gaussian fits (b–e). Energies are given in kJ mol−1 and are relative to the lowest energy conformer.
