New Development on the Origin of Circular Dichroism for Chiral Octahedral Metal Complexes

摘要

Time-dependent density functional theory has been successfully applied to analyze circular dichroism spectra of Δ- or Λ- octahedral metal complexes with bidentate ligands containing both s- and p-orbitals. Rotatory strengths associated with electronic transitions not only d-d transition but also ligand to metal charge transfer (LMCT) and π-π* transitions can be interpreted in terms of transition moments for excitations of metal complexes containing ligand moieties within a qualitative framework.