Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wavefunction methods are applied for the calculation of circular dichroism (CD) and circularly polarized luminescence (CPL) of a series of molecules comprising four organic ketones, the chiral Cobalt(III) complex Λ-[Co(en)3]3+ and the Europium(III) complex [Eu(DPA)3]3–. The ab-initio results are in good agreement with the experimental data and previous results obtained with Kohn-Sham density functional theory in the case of the spin-allowed transitions. CD and CPL properties are calculated ab-initio for the first time for the spin-forbidden transitions of both a transition metal and a lanthanide complex.