title: Prediction of Raman optical activity spectra of chiral 3-acetylcamphorato-cobalt complexes.
abstract: We examine calculated vibrational Raman optical activity (ROA) spectra of octahedral cobalt complexes containing different combinations of acetylacetonato and 3-acetylcamphorato ligands. Starting from the Delta-tris(acetylacetonato)cobalt(III) complex, the ROA spectra of isomers generated by successive replacement of acetylacetonato ligands by chiral (+)- or (-)-3-acetylcamphorato ligands are investigated. In this way, it is possible to assess the influence of the degree of ligand substitution, ligand chirality, and geometrical isomerism on the ROA spectra. In addition, the effect of the Lambda-configuration is studied. It is found that the ROA spectra contain features that make it possible to identify each of the isomers, demonstrating the great sensitivity of ROA spectroscopy to the chiral nature of the various complexes.
authors.affiliation: Laboratorium für Physikalische Chemie, ETH Zürich, Wolfgang-Pauli-Str. 10, CH-8093 Zürich, Switzerland.
authors.forename: Sandra
authors.initials: S
authors.lastname: Luber
authors.forename: Markus
authors.initials: M
authors.lastname: Reiher
mesh_terms: D003035:Cobalt / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008024:Ligands; D008968:Molecular Conformation; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism
chemical_list: D056831:Coordination Complexes; D008024:Ligands; D003035:Cobalt