Molecular structures of “template” (5555)macrotetracyclic chelates of 3d M(II) ions with 1,4,7,10-tetraaza-1,3,8-dodecatriene-5,6,11,12-tetrathione according to DFT quantum-chemical calculations

Abstract

The geometric parameters of the molecular structures of M(II) (5555)macrotetracyclic complexes with a tetradentate (NNNN) macrocyclic ligand, formed by template reactions in the systems M(II)-ethanedithioamide-ethanedial-1,2-ethenediol systems, as well as of the molecular structure of the template ligand forming the coordination sphere of these complexes, have been calculated by the OPBE/TZVP density functional theory method. The bond lengths and bond and torsion angles in the complexes, as well as the standard enthalpies, entropies, and Gibbs energies for each of them, are reported.