通过CpRe(CH$_{3}$)(CO)(NO)的微波光谱检测分子宇称破缺的研究
Towards detection of molecular parity violation by microwave spectroscopy of CpRe(CH$_{3}$)(CO)(NO)
AI总结：
本研究利用高效解析导数技术预测手性5d过渡金属配合物CpRe(CH₃)(CO)(NO)的转动常数宇称破缺差异，发现相对差值约为10⁻¹⁴，并通过核电四极耦合常数验证了理论估算的可靠性。
摘要：
针对此前已通过宽带微波光谱在实验上得到充分表征的一种手性5d过渡金属配合物，研究人员采用新近建立的高效解析导数技术，预测了其转动常数中存在的宇称破缺差异。研究发现，标题化合物对映体的转动常数X=A、B、C之间的相对差值ΔX/X约为$10^{-14}$，这是一个相当可观的效应。研究还通过计算与实验结果吻合良好的核电四极耦合常数，仔细评估了理论估算的质量。
英文摘要：
Parity-violating differences in rotational constants of a chiral 5d transition metal complex, that was previously experimentally well-characterised by broad-band microwave spectroscopy, are predicted with a recently established efficient analytical derivative technique. Relative differences $ΔX/X$ between rotational constants $X=A,B,C$ of enantiomers of the title compound are found to be on the order of $10^{-14}$, which is a favourably large effect. The quality of the theoretical estimates is carefully assessed by computing nuclear electric quadrupole coupling constants that agree well with experiment.
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