Modeling 4f-4f intensity parameters as a function of structural distortions in Ln(2,2′-bipyridine-1,1′-dioxide)4(ClO4)3 complexes (Ln=Pr3+, Nd3+)

This work reports on the influence of structural distortions on 4f-4f intensity parameters. These distortions in the first coordination sphere were applied to two complexes with similar structures, Ln(bpyO2)4(ClO4)3 (Ln=Pr3+, Nd3+ ions and bpyO2=2,2′-bipyridine-1,1′-dioxide). The 4f-4f intensity theory and the PM3/Sparkle model were used. It is concluded that larger distortions are predicted in the case of the Pr complex, and that this point might contribute to the rationalization of the much higher values of the Ωλ intensity parameters in the Pr complex than in the Nd one.