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

Cheng Zhang, Yuan Guo, Dan He, Jouji Komiya, Go Watanabe, Takuya Ogaki, Chengyuan Wang, Atsuko Nihonyanagi, Hiroyuki Inuzuka, Hao Gong, Yuanping Yi, Kazuo Takimiya, Daisuke Hashizume, Daigo Miyajima

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


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 π-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.

Original languageEnglish
Pages (from-to)3261-3267
Number of pages7
JournalAngewandte Chemie - International Edition
Issue number6
Publication statusPublished - 2021 Feb 8


  • C-sym
  • bowl-shaped π-conjugated molecule
  • crystal engineering
  • polar assembly

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)


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