Using density functional theory (DFT) at the OPBE/TZP level, the calculation of the geometric parameters of the molecular structures of M(II) (5656)macrotetracyclic complexes with a tetradentate macrocyclic ligand with (NNNN)-coordination of donor centers, resulting from “self-assembly” process in M(II)– dithiooxamide– propandiol-1,3 ternary systems, where M= Mn, Fe, Co, Ni, Cu, Zn was performed. The calculation of the molecular structure of this ligand itself was also carried out. The values of the bond lengths, bond and torsion angles in the resulting complexes and macrocyclic ligand indicated above, are presented. The values of the standard enthalpy, entropy and Gibbs free energy of formation of these compounds were also calculated
Key words: self-assembly; metalmacrocyclic chelate; 3d-element; dithiooxamide; propandiol-1,3; DFT OPBE/TZVP method;
molecular structure.
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