A Design Principle for Polar Assemblies with C3-Sym Bowl-Shaped π-Conjugated Molecules

Polar materials attract wide research interest due to their unique properties, such as ferroelectricity and the bulk photovoltaic effect (BPVE), which are not accessible with nonpolar materials. However, in general, rationally designing polar materials is difficult because nonpolar materials are more favorable in terms of dipole-dipole interactions. Here, we report a rational strategy to form polar assemblies with bowl-shaped pi-conjugated molecules and a molecular design principle for this strategy. We synthesized and thoroughly characterized 12 single crystals with the help of various theoretical calculations. Furthermore, we demonstrated that it can be possible to predict whether polar assemblies become more favorable or not by estimating their lattice energies. We believe that this study contributes to the development of organic polar materials and their related studies.

Automated summary

Researchers reported a rational strategy for designing polar materials and successfully synthesized and characterized 12 single crystals. It was demonstrated that it is possible to predict the favorability of polar assemblies by estimating their lattice energies.