Specifics of the molecular structures of “template” (5456)macrotetracyclic chelates of 3d M(II) Ions with 5,7,9-triimino-1-oxa-3,6,8,11-tetraazacyclododecane-4,10-dithione according to DFT calculations

Abstract

The geometric parameters of the molecular structures of M(II) (5456)macrotetracyclic complexes with a tetradentate (NNNN) macrocyclic ligand, formed by template reactions in the quaternary systems M(II)-2-amino-2-thioxoacetamide (H2N-C(=S)-C(=O)-NH2)-aminomethanamidine (H2N-C(=NH)-NH2)-methanal (formaldehyde, CH2O) (M = Mn, Fe, Co, Ni, Cu, and Zn), as well as of the molecular structure of the template ligand per se, have been calculated by the OPBE/TZVP density functional theory method. The bond lengths and bond and torsion angles in these complexes have been reported. The standard enthalpies, entropies, and Gibbs energies of formation of these compounds have been calculated.