Quantum-chemical model for the formation of the coordination mode structure of Be(II), Ni(II), Pd(II), Pt(II), and Hg(II) bis(chelate) complexes with polydentate azomethine ligands

Abstract

The competitive coordination for the formation of the coordination mode (MN 2 O 2 or MN 2 S 2 ) of Be(II), Ni(II), Pd(II), Pt(II), and Hg(II) bis(chelate) complexes based on thioindanone derivatives of aro matic azomethines is studied using the density functional theory methods. The dependences of the relative stability of the complexes on the properties of the central metal atom and ligating donor atoms are qualita tively consistent with Pearson's principle of hard and soft acids and bases. The dependences of the MN 2 Y 2 (Y = O, S) coordination mode configuration on the nature of the metal atom, donor atoms, and specific fea tures of the ligand structure are explained on the basis of the calculated data obtained for the azomethine bis(chelates) of d 8 metals (Ni 2+ , Pd 2+ , and Pt 2+ ).