Predicting photoactivity in dithienylethene crystalline solids

Abstract

This commentary discusses the design of stimuli-responsive materials, specifically, light-responsive dithienylethene-based compounds. Recent progress in predicting photoactivity using a combination of theory and crystal structure landscape experiments is highlighted.

Keywords: crystal engineering; crystal landscape; diarylethene; photoswitch.

Figure 1

(a) General dithienylethene structure in open and closed form. (b) Pyridyl-functionalized dithienylethene derivative (DTE) highlighting atoms used in torsion angle measurements (blue), the distance between active carbons (D _active) and distance between methyl groups (D _Me–Me) (Mitchell et al., 2023 ▸). (c) Plot of D _active versus D _Me–Me showing locations of the three distinct and populated regions. (d) One of the two photoactive compounds obtained with DTE.