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octobre 2021 | décembre 2021


Accueil > Equipes > Photochimie théorique et computationnelle (PTC) > Projets de Recherche > Photophysique de complexes azotés du ruthénium

Photophysics of ruthenium nitrogen complexes

F. Alary, M. Boggio-Pasqua, J.-L. Heully, I.M. Dixon

In this project we are interested in the fundamental mechanisms involving ruthenium(II) excited states. This approach has been applied to existing complexes, e.g. the archetypical [Ru(bpy)3]2+, and to model complexes bearing diazabutadiene ligands (the latter in collaboration with Alain Igau’s group, LCC Toulouse).

This type of study uses both ab initio and DFT calculations. Note that for several years now, we have been computing minimum energy paths in the excited state using the Nudged Elastic Band (NEB) method.

This project has led to 4 publications :

J. Chem. Phys. 2009, 131, 184308 link

Inorg. Chem. 2010, 49, 8862 link

New J. Chem. 2012, 36, 2484 link

Theor. Chem. Acc. 2018, 137 : 37. link