Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: Preferential molecular recognition of heterochiral guests within a cyclophane receptor

Fig. 5

DFT calculated structure of (a) 1-PP and M-[5]helicene⊂1-PP from the front view with indicated π−π stacking of phenyl substituents and (b) side view of M-[5]helicene⊂1-PP (bay substituents are partially omitted for clarity). The core of the PBI units and the bay substituents are highlighted in green and blue, respectively. The guest is highlighted in yellow. Hydrogen atoms are omitted for clarity.

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