Fig. 6: Dimers and trimers of [4]helicene ions.
From: Evolution of the ionisation energy with the stepwise growth of chiral clusters of [4]helicene
Calculated molecular structures of the most stable dimer and trimer topologies of [4]helicene ions for both homoconfigurational (PP and PPP, respectively) and hetero-configurational (PM and PPM, respectively) aggregation. P is shown in grey, M is shown in red. Different shades of grey are used to facilitate visualisation of monomeric elements within the larger clusters. Structures were optimised at GFN2-xTB level of theory using the xTB software. Relative electronic energies are shown for each species. The brackets depict substructural pairs that match the dimer motifs.
