Premium
A Design Principle for Polar Assemblies with C 3 ‐Sym Bowl‐Shaped π‐Conjugated Molecules
Author(s) -
Zhang Cheng,
Guo Yuan,
He Dan,
Komiya Jouji,
Watanabe Go,
Ogaki Takuya,
Wang Chengyuan,
Nihonyanagi Atsuko,
Inuzuka Hiroyuki,
Gong Hao,
Yi Yuanping,
Takimiya Kazuo,
Hashizume Daisuke,
Miyajima Daigo
Publication year - 2021
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202013333
Subject(s) - polar , chemical polarity , conjugated system , dipole , chemical physics , ferroelectricity , rational design , molecule , materials science , lattice (music) , computational chemistry , nanotechnology , chemistry , organic chemistry , physics , polymer , optoelectronics , quantum mechanics , dielectric , acoustics
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.