Towards detection of molecular parity violation by microwave spectroscopy of CpRe(CH$_{3}$)(CO)(NO)

TL;DR

This paper predicts parity-violating differences in the rotational constants of a chiral transition metal complex using microwave spectroscopy and an analytical derivative technique, suggesting a detectable effect.

Contribution

It introduces an efficient analytical derivative method to predict parity-violating effects in molecular rotational constants of chiral complexes.

Findings

Predicted parity-violating differences are on the order of 10^{-14} in rotational constants.

Theoretical estimates are validated by nuclear electric quadrupole coupling constants matching experimental data.

The effect is potentially detectable with current microwave spectroscopy techniques.

Abstract

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 $\Delta X/X$ 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.