Coordination preferences of Shiff base ligands with transition metals: DFT study

Abstract

To rationalize coordination preferences of the ligands to form mono- or binuclear complexes and coordinate differently, together with the electronic structure of transition metal ions, we performed Density Functional Theory (DFT) calculations accompanied by the Energy Decomposition Analysis and Ligand Field Theory. The results explain the different ways of ligand binding and how the electronic structure of the central metal ion and the spin state affect the coordination pattern. Our results pave the way for the rational design of transition-metal complexes.