An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes

A fully ab intio approach is shown to provide the visible absorption spectra of diarylethene derivatives with a quantitative accuracy. Indeed, a fitted-parameter-free time-dependent density functional theory scheme, combined to the modelling of the surrounding effects, leads to an excellent agreement with the available experimental data. For the λ max ⁡ of 17 closed-ring structures, the mean absolute error (MAE) is limited to 9.4 nm (0.036 eV), although no statistical correction has been performed. The present ab intio scheme is compared to other theoretical schemes previously proposed for diarylethenes.