Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France


octobre 2020 :

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septembre 2020 | novembre 2020

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

Photoisomerization of ruthenium nitrosyl complexes

In collaboration with Isabelle Malfant’s group (LCC, Toulouse), we are working on establishing photoisomerization mechanisms in photochromic ruthenium nitrosyl complexes using density functional theory.

We have recently shown that the MS2 metastable isomer was playing a crucial role in these mechanisms. We have proposed a full reaction pathway which switches between the lowest triplet potential energy surface and the closed-shell singlet surface. Several singlet-triplet crossings are encountered along these paths. The sequential absorption of two photons is required to go from the Ru-NO to the Ru-ON isomer, under blue light irradiation. The mechanisms for the reverse photoisomerizations, under red or infrared light irradiation, were also established.

This project has led to four publications :

Inorg. Chem. 2015, 54, 8310 link

J. Mol. Model., 2016, 22, 284 link

Molecules, 2017, 22, 1667 link

J. Chem. Theory Comput., 2017, 13, 6120 link