It was previously suggested that a metal-organic framework [Zn₂(C₈H₄O₄)₂·C₆H₁₂N₂] could be a possible candidate for observation of parity violation effects related to tunneling of C₆H₁₂N₂ (DABCO) fragment between chiral twisted states. We have performed relativistic four-component and two-component calculations of parity violating energy (PVE) term for twisted isomers of isolated DABCO molecule and [Zn₂DABCO]⁴⁺ cation. We also discuss the nature of PVE in these systems with the help of analysis of individual atomic contributions to PVE and visualization of electron chirality density.

中文翻译：

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含DABCO的金属有机框架中奇偶校验违规效应的计算估计

以前曾有人提出，金属有机骨架[Zn ₂（C ₈ H ₄ O ₄）₂ ·C ₆ H ₁₂ N ₂ ]可能是观察与C ₆ H ₁₂ N隧穿有关的奇偶违反效应的可能候选者。手性扭曲状态之间的₂（DABCO）片段。对于分离的DABCO分子和[Zn ₂ DABCO] ⁴⁺阳离子。我们还通过分析单个原子对PVE的贡献以及电子手性密度的可视化，讨论了这些系统中PVE的性质。