Structural and Electronic Study of Palladium(II) Complexes by a Theoretical Approach

The established method of synthesising tetraaza macrocyclic ligand by introducing a transition metal ion as a templating agent has demonstrated difficulties in the decomplexation process. Therefore, this study examined the potential of forming the ligand before converting them into transition metal complex and further explored the characteristic of Pd²⁺ tetraaza macrocyclic complex through density functional theory (DFT) calculation. The results show that the cation successfully fits in the macrocyclic ligand as a result of the electron transfer process. (paper)