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

Authors: Sergi Vela1*, Clémence Corminboeuf1*, Constantin Krüger1

  1. EPFL
  • Corresponding authors emails: sergi.vela@epfl.ch, clemence.corminboeuf@epfl.ch

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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File name Size Description
MD5MD5: 5ab48cd276809365a52371c87884cddd
1.8 KiB Instructions file
MD5MD5: 9128dd6e7dab532eee8ae18736abfb91
2.8 MiB Nomenclature and Results
MD5MD5: 3a0aa97d9f00ce901424b79488d7c192
7.3 GiB Dataset


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

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

10 September 2019 [This version]