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Updated: Apr 24, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
High-resolution spectroscopy of the chiral metal complex [CpRe(CH₃)(CO)(NO)]: a potential candidate for probing
Chris Medcraft1, Robert Wolf, Melanie Schnell
1Max-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).
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.
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