Structures of metalmacrocyclic compounds arising from “self-assembly” in ion 3d-element–dithiooxamide–2-hydroxysubstituted acetaldehyde ternary systems

Using density functional theory (DFT) at the OPBE/TZP level, the calculations of geometric parameters of the molecular structures of M(II) metalmacrotetracyclic complexes with tetradentate chelate ligand with (NNNN)-coordination of donor centers and with four five-membered metal-containing rings formed as the result of “self-assembly” processes in the M(II)–dithiooxamide–2-hydroxysubstituted acetaldehyde systems were carried out. The calculations for a “template” ligand from the inner coordination sphere of these metal complexes were also performed. Bond lengths, bond and torsion angles in the formed coordination compounds, as well as values of standard enthalpy, entropy, and Gibbs’s energy for each of them are presented.