| Sumario: | Time-dependent density functional theory (TD-DFT) is applied to the CD spectra of Λ(δδδ)-(+)-[Co(S-pn)(en)] (n = 1, 2, 3) and Λ(δδδ)-(+)-[Co(en)] as well as the stereoisomers Λ-((δ)(λ))-(-)-[Co(S-pn)(en)] (n = 1, 2, 3) and Δ(δδδ)-(-)-[Co(en)]. Theory is able to reproduce the major differences in the CD spectra of the species with a Λ-configuration and their isomers with a Δ-configuration in both the d--d and ligand-to-metal CT region. It is further possible to rationalize the trend in terms of a larger azimuthal distortion away from the octahedral geometry in the Λ-conformation compared to the Δ-configuration. Considerations were also given to the CD spectra of the lel-isomer, Δ(λλλ)-(-)-[Rh-(R-pn)] and the ob-isomer, Λ(λλλ)-(+)-[Rh(S-pn)].
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