Fig. 1 | Nature Communications

Fig. 1

From: Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C−I···S halogen bonds

Fig. 1

Schematic illustration of double helix and molecular design. a Schematic diagram of the double helix of DNA and that built in this work, featuring intra-strand noncovalent and inter-strand covalent interactions in the latter. b DFT-optimized structures and corresponding energies of trans-L,L-AI and cis-L,L-AI in gas phase and molecular structures of AI. The single-stranded supramolecular helix is formed from trans-L,L-AI22. c DFT-optimized structures and corresponding energies of trans-L,L-IA and cis-L,L-IA in gas phase and molecular structures of IA in this work. The supramolecular double helix is formed from cis-L,L-IA. The asterisks in the structures indicate the chiral carbons. Dashed green lines highlight intramolecular hydrogen bonds (IHBs) that represent β-turn structures. Method: DFT B3LYP with the 6–311 G** basis set for C, H, O, N, and S atoms, and LANL2DZ for I atoms

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