title: On the origin of circular dichroism in trigonal dihedral cobalt (III) complexes of unsaturated bidentate ligands.
abstract: The circular dichroism spectra of the complexes Co(acac)3, [Co(ox)3]3-, [Co(mal)3]3-, and [Co(Thiox)3]3- with acac=acetylacetonate, ox=oxalate, mal=malonate, Thiox=dithioxalate, have been investigated computationally employing time-dependent density functional theory. A detailed comparison of the experimental and theoretical results is made. Rotatory strengths associated with typical electronic transitions in the complexes containing unsaturated ligands are interpreted within a qualitative framework in terms of transition moments for excitations within a single ligand.
authors.affiliation: Department of Chemistry, University of Calgary, Calgary, Alberta, Canada.
authors.forename: Jing
authors.initials: J
authors.lastname: Fan
authors.forename: Tom
authors.initials: T
authors.lastname: Ziegler