Exploring chemical space in the search for improved Azoheteroarene-based photoswitches

In the quest for improved photo switches, azoheteroarenes have emerged as a potential alternative to azobenzene. However, to date the number and types of these species that have subjected to study is insufficient to provide an in-depth understanding of the photochemical effects brought about by different substituents. Here, we computationally screen the optical properties and thermal stabilities of 512 azoheteroarenes that consist of eight different N-containing heteroarenes combined with 64 substitution patterns. The most promising compounds are identified and their properties rationalized based on the nature of the azoheteroarene core and the location and type of substitution patterns.在开发性能更优异的光开关的研究进程中，偶氮杂芳烃（azoheteroarenes）已成为偶氮苯（azobenzene）的潜在替代材料。然而截至目前，已被研究的此类化合物的数量与种类仍显不足，难以深入阐释不同取代基所引发的光化学效应。本研究通过计算手段，对由8种不同含氮杂芳烃与64种取代模式组合得到的512种偶氮杂芳烃的光学性质与热稳定性进行了系统筛选。最终鉴定出性能最优的候选化合物，并基于偶氮杂芳烃母核的结构特性、取代模式的位置与类型，对其性质变化的内在逻辑进行了合理化阐释。