A DFT study of magnetic interactions in photoswitchable systems

The magnetic coupling of an experimentally well characterized photoswitchable system, a diarylethene functionalized by two nitronyl nitroxides spin carriers, is investigated at Density Functional Theory (DFT) level allowing for a semi-quantitative description of their magnetic coupling. on the analysis of computed spin density patterns, the same computational approach is then applied to the design of new photoswitchable molecules in order to selectively modulate both the strength and the nature of the magnetic coupling.