Quantum-Chemical DFT Calculation of the Molecular Structures of “Template” Heteroligand (6666)Macrotetracyclic 3d M(II) Chelates with a 16-Membered Macrocyclic Ligand and Cl− Ions

Abstract

The geometries of (6666)macrotetracyclic Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes with the NNNN coordination of the chelant donor sites, that can form through “self-assembling” in the MCl2–2-aminobenzenecarbaldehyde binary systems have been calculated by the DFT OPBE/TZVP method with the Gaussian 09 program package. The bond lengths and angles and nonbonded angles in these complexes with the MN₄ chelate core have been determined. It has been demonstrated that neither the metal chelate core nor the six-membered chelate rings are strictly planar, although all the rings are identical or nearly identical to each other by the sets of bond angles. The noncoplanarity of the chelate rings is not pronounced (the deviation of the sum of the interior angles in each of them does not exceed 15°), the bond angles between the M–Cl bonds are 180°.