Published

Chimie

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

Published on - Journal of Photochemistry and Photobiology A: Chemistry

Authors: Laure de Thieulloy, Clément Barois, Cédric Mongin, Isabelle Leray, Clément Guerrin, Stéphane Aloïse, Guy Buntinx, Aurelie Perrier

See the publication on HAL DOI

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.