Spectroscopic Properties of Methyl Ketone Bridged Electrochromic Materials: a Quantum Chemical and Experimental Study

Tuning accurately the color of electrochromic materials has been considered as a crucial step to achieve successful electrochromic display. In this paper, the effect of substitution on the color of methyl ketone bridged electrochromic materials has been investigated systematically by experimental and TDDFT methods. By screening 15 functional and 11 basis sets, a statistical method based on M052 X data is developed to estimate the maximum absorption wavelengths(λ_(max)) of electrochromic materials, based on analyzing λ_(max) of 18 molecules. For methyl ketone bridged electrochromic materials, the color from yellow to green and λ_(max) from 400 to 690 nm can be adjusted by electron-withdrawing functional group on Ar2 and electron-donating functional group on Ar1. This work not only exhibits the suitable method to predict the maximum absorption wavelength and color of electrochromic materials, but also inspires and accelerates further development of electrochromic materials for future displays.     

基于电致酸/碱理论的手性光学切换体系

手性分子光学开关在光学储存、 光学通信以及三维立体显示等领域有着重要的应用价值. 但是目前的手性分子光学开关存在材料种类少、 光学可调性差、 稳定性差等缺点, 如何构筑出具有高光学可调性以及稳定性的手性光学切换体系依旧是一项严峻的挑战. 本工作基于电致酸/碱理论, 通过将手性联萘官能团引入到酸响应的罗丹明主体结构中, 设计并合成了一种新型的酸响应手性光学开关分子, 并将其与电致酸材料相结合, 成功实现了电场驱动的手性光学开关过程, 开发了一种新型的手性光学切换体系. 发现在合适的电场控制下, 其颜色、 荧光以及圆二色谱信号均能发生可逆的变化. 这种方法为构筑新型手性光学开关体系提供了一种新思路, 对手性光学开关材料的应用拓展具有重要的参考价值.