Molecular structures of (5454) macrotetracyclic chelates of 3d M(II) ions with 4,5,9,10-tetramethyl-1,3,6,8-tetraaza-5,8-cyclodecadiene-2,7-diimine according to DFT quantum-chemical calculations

Abstract

The molecular structures of (5454)macrotetracyclic M(II) complexes with the tetradentate ligand with the (NNNN)-coordination of donor sites formed by the template reactions in the ternary systems M(II)-aminomethanamidine (H2N-C(=NH)-NH2)-3-hydroxy-2-butanone H3C-C(=O)-C(OH)-CH3), where M = Mn, Fe, Co, Ni, Cu, and Zn, have been calculated by the OPBE/TZVP density functional theory (DFT) method. The bond lengths and bond and torsion angles in the complexes, as well as the standard enthalpies, entropies, and Gibbs energies of formation of these compounds, are reported.