The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic, luminescence, and chiroptical 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 different crystal-field pictures deduced from spectroscopic measurements are re-conciliated in light of the magnetic properties and ab-initio results in the frame of the van Vleck initial vision. Advanced ab-initio calculations demonstrate that global chiroptical spectra correspond to the sum of intricated transitions with similar or opposite polarizations.
Boris Le Guennic Université de Rennes 1
download asset manuscript-YbL3_1206.pdf 4 MB [opens in a new tab] cloud_download
pdf : 4 MB
download asset SI-YbL3-1206.pdf 3 MB [opens in a new tab] cloud_download
pdf : 3 MB
download asset SI-YbL3-1206.docx 4 MB [opens in a new tab] cloud_download
docx : 4 MB