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Improving photosensitivity without changing thermal reactivity in photochromic diarylbenzenes based on accurate prediction by DFT calculations

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Abstract

1,2-Diarylbenzenes (DABs) have been developed as a new family of fast T-type photochromic switches. However, the molecular design strategy for DABs with desired optical and thermal properties is not established. In this work, we explored the best functional in quantum chemical calculations to predict the properties of DABs. Furthermore, we newly designed and synthesized DABs based on the calculation using the best functional, resulting in the improvement of the photosensitivity in the UV-A region (i.e. a shift of absorption to lower energies and an increase in the absorption coefficient) without changing the thermal back-reaction rate.

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Authors and Affiliations

  1. Department of Applied Chemistry, Graduate School of Engineering, Osaka City University, 3-3-138 Sugimoto, 558-8585, Sumiyoshi-ku, Osaka, Japan

    Daichi Kitagawa, Naoko Takahashi, Tatsumoto Nakahama & Seiya Kobatake

Authors
  1. Daichi Kitagawa
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  2. Naoko Takahashi
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  3. Tatsumoto Nakahama
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  4. Seiya Kobatake
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Correspondence to Daichi Kitagawa.

Additional information

Electronic supplementary information (ESI) available: Detailed experimental data (Fig. S1–S7 and Tables S1–S17). See DOI: 10.1039/d0pp00024h

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Kitagawa, D., Takahashi, N., Nakahama, T. et al. Improving photosensitivity without changing thermal reactivity in photochromic diarylbenzenes based on accurate prediction by DFT calculations. Photochem Photobiol Sci 19, 644–653 (2020). https://doi.org/10.1039/d0pp00024h

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