中央大学とRICOHとの共同研究の成果が、The Journal of Physical Chemistry Lettersに掲載されました。

量子化学に基づくAI技術「電子状態インフォマティクス」を活用することで、120万種類以上の候補化合物から、マゼンタ色のエレクトロクロミック材料を開発することに成功しました。

The Journal of Physical Chemistry Letters

Realizing Ultrafine Color Tuning of Organic Electronics Materials by Electronic State Informatics

Daisuke Goto, Yusuke Kanebako, Kengo Takashima, Nahoko Kuroki, Hirotoshi Mori*
J. Phys. Chem. Lett. 16, 9, 2419–2424 (2025.3.6).
DOI: 10.1021/acs.jpclett.4c03519

Organic electrochromic (EC) materials enabling energy-efficient smart windows, human-friendly displays, and highly transparent medical lenses are key for a future society. However, developing organic EC molecules that change from transparent to pure magenta, one of the three primary colors, had been impossible through simple quantum chemical calculations and experiments alone, as it requires sophisticated spectral optimization involving multiple electronic transitions in neutral and radical states. In this study, we successfully identified structures exhibiting colorless-to-pure-magenta switching from 1.2 million triphenylamine derivatives using electronic state descriptors easily obtained from semiempirical molecular orbital calculations with qualitative accuracy. Subsequent organic synthesis and spectroelectrochemical experiments proved that the identified candidate molecules achieve the desired functionality.