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

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]

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.

Description

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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
Instructions.txt
MD5md5:5ab48cd276809365a52371c87884cddd
1.8 KiB Instructions file
P1-Azoheteroarenes.xlsx
MD5md5:9128dd6e7dab532eee8ae18736abfb91
2.8 MiB Nomenclature and Results
P1-Azoheteroazenes.7z
MD5md5:3a0aa97d9f00ce901424b79488d7c192
7.3 GiB Dataset

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

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

Keywords

Photoswitches TD-DFT Computations Azobenzene derivatives

Version history:

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