title: High-resolution spectroscopy of the chiral metal complex [CpRe(CH₃)(CO)(NO)]: a potential candidate for probing parity violation.
abstract: Heavy-metal containing chiral compounds have been suggested as promising candidates for studying parity-violation effects. We report herein the broadband rotational spectroscopy study of the chiral complex [CpRe(CH3)(CO)(NO)] in the gas phase. The spectra obtained are very rich due to the two rhenium isotopologues ((185)Re and (187)Re), hyperfine structure arising from the rhenium and nitrogen nuclei, and the asymmetry of the chiral complex. Since rhenium is located very close to the molecular center of mass, the rotational constants for the two rhenium isotopologues are very similar. However they can be differentiated by their characteristic nuclear quadrupole hyperfine splitting patterns. Comparison with calculated nuclear quadrupole coupling constants shows that all-electron relativistic basis sets are necessary for a correct description of the rhenium atom in this type of complex. The present study is an important step towards future precision studies on chiral molecules.
authors.affiliation: Max-Planck-Institut für Struktur und Dynamik der Materie, Luruper Chaussee 149, 22761 Hamburg (Germany); Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg (Germany).
authors.forename: Chris
authors.initials: C
authors.lastname: Medcraft
authors.forename: Robert
authors.initials: R
authors.lastname: Wolf
authors.forename: Melanie
authors.initials: M
authors.lastname: Schnell
mesh_terms: D008670:Metals / Q000737:chemistry*; D015335:Molecular Probes; D013057:Spectrum Analysis / Q000379:methods*; D013237:Stereoisomerism
chemical_list: D008670:Metals; D015335:Molecular Probes
keywords: chirality; chirped-pulse Fourier-transform rotational spectroscopy; microwave spectroscopy; nuclear quadrupole coupling; parity violation