Ab initio-assisted analysis of paramagnetic NMR: theory and applications

IRSAMC seminar room (3rd floor Bat. 3R1), Thursday December 12th 2019, 14:00-15:00

Solution NMR of paramagnetic metal complexes contains a lot of useful information on their geometry, dynamics, electronic structure and magnetic properties. However, it is often impossi- ble to retrieve this information due to difficulties in spectra assignment that complicate further analysis. In our work, we show how computational chemistry can help to analyse pNMR spec- tra and extract full magnetic susceptibility tensor from standard 1H, 13C NMR. Our case study of radical-bridged bimetallic complexes of Ni(II) and Co(II) demonstrates that variable tem- perature solution NMR is able to constrain more spin-Hamiltonian parameters than commonly employed powder SQUID measurements.

Dernière mise à jour le Nov 11, 2019 20:54 UTC
Généré avec Hugo
Thème Stack conçu par Jimmy