Évaluation ab initio de la couleur de diaryléthènes présentant un pont maléimide

We have investigated the visible spectra of closed-ring diarylethenes based on maleimide bridges. Our simulations have been performed with an ab initio time-dependent density functional theory approach that takes into account bulk environmental effects. The computed λ_max almost quantitatively agree with experimental data, with a mean absolute error limited to 13 nm for the 26 investigated photochroms.