Progress and Challenges in the Calculation of Electronic Excited States
A detailed understanding of the properties of electronic excited states and the reaction mechanisms that molecules undergo after light irradiation is a fundamental ingredient for following light-driven natural processes and for designing novel photonic materials. The aim of this review is to present an overview of the ab initio quantum chemical and time-dependent density functional theory methods that can be used to model spectroscopy and photochemistry in molecular systems. The applicability and limitations of the different methods as well as the main frontiers are discussed. To illustrate the progress achieved by excited-state chemistry in the recent years as well as the main challenges f…
Coumarin-Phosphine-Based Smart Probes for Tracking Biologically Relevant Metal Complexes: From Theoretical to Biological Investigations
International audience; Ten metal-based complexes and associated ligands have been synthesized and characterized. One of the metal ligands is a coumarin-phosphine derivative, which displays tunable fluorescence properties. The fluorescence is quenched in the case of the free ligand and ruthenium and osmium complexes, whereas it is strong for the gold complexes and phosphonium derivatives. These trends were rationalized by theoretical calculations, which revealed non-radiative channels involving a dark state for the free ligands that is lower in energy than the emissive state and is responsible for the quenching of fluorescence. For the Ru-II and Os-II complexes, other non-radiative channels…
CCDC 1420553: Experimental Crystal Structure Determination
Related Article: Lucile Dondaine, Daniel Escudero, Moussa Ali, Philippe Richard, Franck Denat, Ali Bettaieb, Pierre Le Gendre, Catherine Paul, Denis Jacquemin, Christine Goze and Ewen Bodio|2016|Eur.J.Inorg.Chem.||545|doi:10.1002/ejic.201501304
CCDC 1420552: Experimental Crystal Structure Determination
Related Article: Lucile Dondaine, Daniel Escudero, Moussa Ali, Philippe Richard, Franck Denat, Ali Bettaieb, Pierre Le Gendre, Catherine Paul, Denis Jacquemin, Christine Goze and Ewen Bodio|2016|Eur.J.Inorg.Chem.||545|doi:10.1002/ejic.201501304