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Exploring the Chemical Space in Search for Improved Azoheteroarene-Based Photoswitches

preprint
submitted on 16.07.2019 and posted on 16.07.2019 by Sergi Vela, Constantin Kruger, Clemence Corminboeuf
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.

Funding

MSCA-IF-2017 (#794519)

History

Email Address of Submitting Author

sergi.vela@epfl.ch

Institution

EPFL

Country

Switzerland

ORCID For Submitting Author

0000-0002-3431-2470

Declaration of Conflict of Interest

There are no conflicts to declare

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in Physical Chemistry Chemical Physics

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