Molecular Structures of (5454)Macrotetracyclic 3d M(II) Chelates Forming in Ternary Systems M(II)–1,2-Ethandiamine–Trioxosulfidosulfate(VI) Anion According to DFT Data

Abstract

The molecular structures of (5454)macrotetracyclic M(II) chelates with a tetradentate (NNNN)- donor ligand formed through template reactions in the ternary systems M(II)–1,2-ethandiamine (H₂N–CH₂–CH₂–NH₂)–trioxosulfidosulfate(VI) anion (SO₃S(2)^–), where M = Mn, Fe, Co, Ni, Cu, and Zn, have been calculated by the density functional theory OPBE/TZVP method. The bond lengths and selected bond and nonbonded angles in these complexes have been determined. Standard enthalpies, entropies, and Gibbs energies of formation of these compounds have been calculated.