Fig. 5: Confirmation of the molecular packing of 1AggI by spectroscopic results and theoretical analysis. | Nature Communications

Fig. 5: Confirmation of the molecular packing of 1AggI by spectroscopic results and theoretical analysis.

From: A coopetition-driven strategy of parallel/perpendicular aromatic stacking enabling metastable supramolecular polymerization

Fig. 5

The optimized dimer structures of a 1AggI and d 1AggII at the side view and top view, together with the corresponding calculated and experimental electronic transition spectra of c 1AggI (including monomer 1 M, dimer 1AggI2, and tetramer 1AggI4) and f 1AggII (including monomer 1 M, dimer 1AggII2, and tetramer 1AggII4) based on the DFT calculations by a B3LYP/6-31 G (d) basis set. The arrows in c and f represent the spectral variation trends. Fingerprint graphics based on Hirshfeld surfaces for non-covalent contact distributions including C···H, C···C, H···H, and N···H of b 1AggI2 and e 1AggII2, along with the corresponding pie charts (insets).

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