Exploring chemical space in the search for improved Azoheteroarene-based photoswitches
DOI10.24435/materialscloud:2019.0050/v1 (version v1, submitted on 10 September 2019)
How to cite this entry
Sergi Vela, Clémence Corminboeuf, Constantin Krüger, Exploring chemical space in the search for improved Azoheteroarene-based photoswitches, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0050/v1.
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.
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10 September 2019 [This version]