Fig. 4. Conformational landscape of gelator 2. Each point represents the calculated (DFT-D) energy and Connolly surface area of a predicted conformer. Selected conformers are shown, with all hydrogen atoms hidden for clarity, apart from the urea hydrogens. Red points show conformations with one urea group in the anti–anti conformation. No conformations with both ureas in the anti–anti conformation are found in this energy range. The predicted most likely conformation, as a balance of intramolecular energy and extendedness, is enclosed in a blue box.
