Realizing Ultra-Fine Color Tuning of Organic Electronics Materials by Electronic State Informatics

One of the challenges in materials informatics is establishing a way to describe molecular functions governed by multi-electronic states. Here, we show a study of advanced spectral optimization including beyond 20 electronic states toward ordinally uncolored organic electrochromic material design, where the color (magenta) is one of the three primary colors that had never been achieved due to the advanced spectroscopic requirements in a redox process. Using qualitatively accurate and computationally cheap semiempirical molecular orbital descriptors, desired structures were efficiently narrowed from 1.2 million triphenylamine derivatives and realized by subsequent organic syntheses with spectroelectrochemical experiments. The universality of the protocol would allow the simultaneous optimization of multiple functions in organic electronics materials.