Towards absolute NMR shielding scales: Relativistic effects and beyond

AUCAR, IGNACIO AGUSTÍN

Varsovia

Seminario; Seminars of the Faculty of Chemistry; 2025

Faculty of Chemistry, University of Warsaw

A procedure to obtain experimental absolute scales of NMR shielding constants was proposed in 1964. Although it is based on a very precise relationship between shielding and nuclear spin-rotation (NSR) constants, it has been shown that this relationship does not apply to molecules containing heavy elements. Therefore, new theories of NSR tensors were developed in our group, to include electronic relativistic effects. Based on it, we also proposed a relativistic model that generalizes Flygare’s non-relativistic relation. In this talk, I discuss the crucial role of spin-orbit effects in these two properties, and in the relationship among them.