Stability of Chiral States, Role of Intermolecular Interactions and Molecular Parity Violation

Optical Activity, Hund Paradox, and Molecular Parity Violation

We study the problem of stability of optical activity, also known as Hund paradox, in a two-dimensional approximation of a double-well potential. We discuss how the introduction of molecular parity violation breaks the symmetry of the potential. By using a dynamical approach, we show how this effect modifies the dynamics and can stabilize the chiral states for some molecules.

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

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.

手性锇ocene中宇称违反效应：理论分析与实验前景

Parity violation effects in helical osmocene: theoretical analysis and experimental prospects

本文通过理论分析和实验前景探讨了手性锇ocene中宇称违反效应在振动跃迁和核磁共振屏蔽中的贡献，识别出具有高强度和高达7Hz宇称违反位移的潜在跃迁，并讨论了该化合物的合成前景及通过超精密中红外光谱首次检测手性分子宇称违反的可能。