Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I)

TL;DR

This study uses advanced computational methods to predict extremely small parity violation effects in the NMR frequencies of chiral tungsten complexes, highlighting the sensitivity to ligand choice and the need for high-precision measurements.

Contribution

It introduces a computational approach to estimate parity violation shifts in NMR of chiral tungsten complexes using density functional theory with relativistic corrections.

Findings

Parity violation shifts are in the sub-mHz range.

Effects are highly sensitive to ligand variations.

Detection requires extremely high measurement accuracy.

Abstract

Density functional theory within the two-component quasi-relativistic zeroth-order regular approximation (ZORA) is used to predict parity violation shifts in 183W nuclear magnetic resonance shielding tensors of chiral, tetrahedrally bonded tungsten complexes of the form NWXYZ (X, Y, Z = H, F, Cl, Br or I). The calculations reveal that sub-mHz accuracy is required to detect such tiny effects in this class of compounds, and that parity violation effects are very sensitive to the choice of ligands.