Improving photosensitivity without changing thermal reactivity in photochromic diarylbenzenes based on accurate prediction by DFT calculations.,Photochemical & Photobiological Sciences

当前位置： X-MOL 学术 › Photochem. Photobiol. Sci. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Improving photosensitivity without changing thermal reactivity in photochromic diarylbenzenes based on accurate prediction by DFT calculations.
Photochemical & Photobiological Sciences ( IF 2.7 ) Pub Date : 2020-05-20 , DOI: 10.1039/d0pp00024h
Daichi Kitagawa ₁ , Naoko Takahashi ₁ , Tatsumoto Nakahama ₁ , Seiya Kobatake ₁

Affiliation

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.

中文翻译：

基于DFT计算的准确预测，提高光敏性而不改变光致变色二芳基苯中的热反应性。

1,2-二芳基苯（DAB）已被开发为快速T型光致变色开关的新家族。但是，尚未建立具有所需光学和热性能的DAB的分子设计策略。在这项工作中，我们探索了量子化学计算中的最佳功能，以预测DAB的特性。此外，我们基于使用最佳功能的计算结果，新设计并合成了DAB，从而提高了UV-A区域的光敏性（即吸收向较低能量的转移以及吸收系数的增加），而无需改变热背反应速率。

更新日期：2020-03-24

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11