Fig. 3. Selected BP/SV(P) (continuum solvent model for DCM) optimized low-energy structures of H6DPP (left) and H6(DPP)2 (right). ΔE and nB values are, respectively, relative energies (in kcal mol–1) and the corresponding Boltzmann populations (in %, at 25 °C); in parentheses are data for calculations without the solvent model.
