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Issue 37, 2019
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Exploring chemical space in the search for improved azoheteroarene-based photoswitches

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Abstract

In quest of improved photo switches, azoheteroarenes have emerged as a potential alternative to azobenzenes. However, to date the number and types of these species that have been subjected to study are 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.

Graphical abstract: Exploring chemical space in the search for improved azoheteroarene-based photoswitches

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Publication details

The article was received on 08 Jul 2019, accepted on 29 Aug 2019 and first published on 30 Aug 2019


Article type: Paper
DOI: 10.1039/C9CP03831K
Phys. Chem. Chem. Phys., 2019,21, 20782-20790

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

    S. Vela, C. Krüger and C. Corminboeuf, Phys. Chem. Chem. Phys., 2019, 21, 20782
    DOI: 10.1039/C9CP03831K

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