Department of Applied Chemistry, Graduate School of Engineering, Osaka City University, 3-3-138 Sugimoto, 558-8585, Sumiyoshi-ku, Osaka, Japan.
Photochem Photobiol Sci. 2020 May 20;19(5):644-653. doi: 10.1039/d0pp00024h.
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.
1,2-二芳基苯（DABs）已被开发为一类新型的快速 T 型光致变色开关。然而，具有所需光学和热性能的 DABs 的分子设计策略尚未建立。在这项工作中，我们在量子化学计算中探索了最佳功能，以预测 DABs 的性质。此外，我们根据最佳功能的计算设计并合成了新的 DABs，结果提高了在 UV-A 区域的光灵敏度（即吸收向更低能量的移动和吸收系数的增加），而不改变热反反应速率。
