TD-DFT simulations of the electronic properties of star-shaped photochromes

Abstract

We have investigated, with the help of time-dependent density functional theory, the UV/Vis absorption features of three diarylethenes coupled through a π-electron rich moiety. For this star-shaped molecular architecture, the modifications of the electronic signatures induced by the ring-closure of one, two or three diarylethenes are carefully examined. The obtained theoretical results compare favorably with the available experimental data, and allow to reach conclusions helpful for the design of more efficient assemblies combining several molecular switches.