On the other hand, MO theory is concerned with predicting the properties of the atomic and molecular systems.[28]
As MO calculations have been proved to be very useful
in obtaining more accurate MO energies and properties of
other transition metal complexes,[22,23] there is no doubt
that such a study would be very beneficial in analyzing the
photoluminescence properties of Zn(ii)/Cd(ii) coordination
complexes. For example, the relationship between the structure and photoluminescence properties of electroluminescent
[Zn(btp)2 ] (Scheme 1a) has been investigated with MO calculations recently, showing that its photoluminescence property
is ligand-based (Fig. 3).[3c]