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Published July 8, 2019 | Version v1
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Exploring chemical space in the search for improved Azoheteroarene-based photoswitches

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.

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C9CP03831K (DOI)

Funding

LIDOS – Light-Induced Spin Switch using Dynamic Organic Species 794519
European Commission