Fig. 5: Optimized structures of different possible conformational diastereomers of S-26+ (top) and R-26+ (bottom) with the relative free energies. | Nature Communications

Fig. 5: Optimized structures of different possible conformational diastereomers of S-26+ (top) and R-26+ (bottom) with the relative free energies.

From: A trefoil knot self-templated through imination in water

Fig. 5

The calculation was performed by using DFT calculations at the level of BP86-D3 functional and 6-311G(d) basis set. The result indicates that P-Ᾱ-S-26+ and its enantiomer namely M-A-S-26+ are the most favored products among the diastereomers of R-26+ and S-26+.

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