화학공학소재연구정보센터
Inorganic Chemistry, Vol.47, No.11, 4762-4773, 2008
On the origin of circular dichroism in trigonal dihedral cobalt (III) complexes of unsaturated bidentate Ligands
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.