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Abstract
Azoarenes are an important class of molecular photoswitches that often undergo E➝Z isomerization with ultraviolet light and have short Z-isomer lifetimes. We performed density functional theory calculations [PBE0-D3BJ/6-31+G(d,p)] on 26 hemi-azothiophenes and provided design principles for azoarenes featuring red-shifted E-isomer absorption (λmax) and long Z-isomer half-lives (t1/2). Our top candidate has λmax and a t1/2 approaching 360 nm and 279 years, respectively.
Supplementary materials
Title
Design rules for optimization of photophysical and kinetic properties of azoarene photoswitches Supporting Information
Description
Information regarding the transition state geometries for the 26 azoarene photoswitch systems computed for this paper.
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