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

Sergi Vela1*, Clémence Corminboeuf1*, Constantin Krüger1


* Corresponding authors emails: sergi.vela@epfl.ch, clemence.corminboeuf@epfl.ch
DOI10.24435/materialscloud:2019.0050/v1 [version v1]

Publication date: Sep 10, 2019

How to cite this record

Sergi Vela, Clémence Corminboeuf, Constantin Krüger, Exploring chemical space in the search for improved Azoheteroarene-based photoswitches, Materials Cloud Archive 2019.0050/v1 (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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File name Size Description
1.8 KiB Instructions file
2.8 MiB Nomenclature and Results
7.3 GiB Dataset


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External references

Journal reference
S. Vela, C. Krüger, C. Corminboeuf. Phys. Chem. Chem. Phys., 2019, Accepted doi:10.1039/c9cp03831k


Photoswitches TD-DFT Computations Azobenzene derivatives

Version history:

2019.0050/v1 (version v1) [This version] Sep 10, 2019 DOI10.24435/materialscloud:2019.0050/v1