Parity-violating nuclear spin-rotation and NMR shielding tensors in tetrahedral molecules

TL;DR

This paper provides a theoretical analysis of parity-violating effects in tetrahedral chiral molecules, emphasizing the influence of ligands and electronic structure on enhancing measurable spectroscopic signals.

Contribution

It introduces a relativistic theoretical framework for nuclear spin-rotation and NMR shielding tensors in chiral molecules, guiding future experimental detection of parity violation.

Findings

Ligands and electronic structure significantly influence parity-violating effects.

Theoretical predictions suggest possible enhancement of measurable signals.

Guidance for designing molecules for experimental observation.

Abstract

In natural processes involving weak interactions, a violation of spatial parity conservation should appear. Its effects are expected to be observable in molecules using different spectroscopic methodologies, but due to the tiny magnitude of these effects they have never been measured yet. We present a theoretical analysis of four-component relativistic nuclear-spin-dependent parity-violating nuclear spin-rotation and NMR shielding tensors in a set of tetrahedral chiral molecules. This work highlights the crucial role played by the ligands and the electronic structure of the chiral center in the enhancement of these effects, leading the way towards targeted design of promising molecules for measurements.