10.24435/MATERIALSCLOUD:2019.0050/V1
Vela, Sergi
Corminboeuf, Clémence
Krüger, Constantin
Exploring chemical space in the search for improved Azoheteroarene-based photoswitches
Materials Cloud
2019
Photoswitches
TD-DFT
Computations
Azobenzene derivatives
2019-09-10
en
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
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.