Fig. 5: Calculated energy-minimized conformations of R-C[4]B@2G5 homoternary complex. | Nature Communications

Fig. 5: Calculated energy-minimized conformations of R-C[4]B@2G5 homoternary complex.

From: Chiral macrocycles forming high-affinity host-guest homoternary complexes for chiral discrimination and amplified circularly polarized luminescence

Fig. 5: Calculated energy-minimized conformations of R-C[4]B@2G5 homoternary complex.The alternative text for this image may have been generated using AI.

a Top-down and b side-on views of the energy-minimized conformation of R-C[4]B@2G5 using DFT calculations at the B3LYP–D3/6-31G(d) level. c Top-down and d side-on views of the intermolecular binding isosurfaces of the R-C[4]B@2G5 obtained from an independent gradient model based on Hirshfeld partition (IGMH) analysis (ρ = 0.004 au).

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