Is it possible to ”simply” predict the photoejection of a cation? Example of azacrown-substituted [(bpy)Re(CO) 3 L] + complexes

In the context of designing efficient photocontrolled ion-release systems, we propose a "simple" computational strategy able to predict the cation photoejection. Our strategy is based on TD-DFT calculations and the analysis of the charge transfer (CT) parameters of the excited states that can be populated for a given excitation wavelength, in the Franck-Condon region.