Quantum-chemical DFT model for the formation of the MN2O2, MN2O2X, or MN2O2X2 (X = S, Se) coordination mode in the bis(ligand) Ni(II), Zn(II), and Cd(II) azomethine complexes

Abstract

The molecular structures and relative energies of tetra-, penta-, and hexacoordinated stereoisomers of the bis(ligand) complexes ML2 (M = Ni(II), Zn(II), Cd(II)) with bi- and tridentate heterocyclic azomethine derivatives (coordination modes MN2O2, MN2O2X, or MN2O2X2 (X = S, Se)) are calculated using the density functional theory. The dependences of the relative stabilities of the stereoisomers of the complexes with the coordination numbers 4, 5, and 6 on the electronic configuration of the central metal atom and structural features of the ligands are established.