Towards detection of molecular parity violation by microwave spectroscopy of CpRe(CH$_{3}$)(CO)(NO)
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.
physics.chem-ph↗