Luminescence, chiroptical, magnetic and ab initio crystal-field characterizations of an enantiopure helicoidal Yb( iii ) complex

Frédéric Gendron (1) , Sebastiano Di Pietro (2) , Laura Abad Galán (2) , François Riobé (2) , Virginie Placide (2) , Laure Guy (2) , Francesco Zinna (3) , Lorenzo Di Bari (3) , Amina Bensalah-Ledoux (4) , Yannick Guyot (5) , Guillaume Pilet (6) , Fabrice Pointillart (1) , Bruno Baguenard (4) , Stephan Guy (4) , Olivier Cador (1) , Boris Le Guennic (1) , Olivier Maury (2)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 LC - Laboratoire de Chimie - UMR5182
3 University of Pisa - Università di Pisa
4 iLM - MNP - iLM - Matériaux et nanostructures photoniques
5 iLM - LUMINESCENCE - iLM - Luminescence
6 LMI - Laboratoire des Multimatériaux et Interfaces

The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic, luminescence, and chiroptical (NIR-ECD and CPL) characterizations in combination with ab initio wavefunction calculations. The combined use of these techniques allows determining with high resolution the electronic structure diagram as well as the nature of the different states involved in the magnetic and chiroptical properties of the investigated complex. The crystal-field picture deduced from spectroscopic measurements (absorption and emission) is used to reproduce the magnetic properties. Subsequently, advanced ab initio calculations demonstrate that global chiroptical spectra correspond to the sum of entangled transitions with similar or opposite polarizations.

Domaines: Chimie organique; Chimie de coordination

Frédéric Gendron, Sebastiano Di Pietro, Laura Abad Galán, François Riobé, Virginie Placide, et al.. Luminescence, chiroptical, magnetic and ab initio crystal-field characterizations of an enantiopure helicoidal Yb( iii ) complex. Inorganic Chemistry Frontiers, 2021, 8 (4), pp.914-926. ⟨10.1039/D0QI01194K⟩. ⟨hal-03010906⟩