Effects of parity violation on NMR shielding and nuclear spin-rotation constants of chiral molecules

AUCAR, IGNACIO AGUSTÍN

Kassel

Seminario; Seminars of the Collaborative Research Centre on Extreme light for sensing and driving molecular chirality (ELCH); 2023

University of Kassel / University of Marburg

In this talk, I will present a theoretical formulation that we propose to describe and then be able to calculate the contributions of the nuclear spin-dependent parity-violation effects on the nuclear spin-rotation tensors. It is well-known that there is a formal relationship between these effects in the spin-rotation tensor and the NMR nuclear magnetic shielding tensor, but that it is only valid when working in a non-relativistic regime. Our theory, based on the use of the polarization propagator formalism and the linear response within the small component elimination model, allows us to derive a new and more general relationship between them, which is also valid in the relativistic regime. In this presentation I will discuss both formal/theoretical aspects of our developments, as well as the first calculations using molecular electronic structure methods, which allow us to validate our findings.https://www.uni-kassel.de/forschung/en/sfb/crc-seminar