DFT Quantum-Chemical Calculation of the Molecular Structures of (5665)Macrotetracyclic Chelates in the M(II)—4,5-Diaminoacridone—2-[(2-Formylphenyl)amino]benzenecarbaldehyde Systems (M = Mn, Fe, Co, Ni, Cu, Zn)

Abstract

The geometries of (5665)macrotetracyclic Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes with the NNNN-coordination of the chelant donor sites and the MN₄ chelate core, which can be formed through template processes in the M(n)-2-[(2-formylphenyl)amino]benzenecarbaldehyde-4,5-diaminoacridone have been calculated by the hybrid DFT OPBE/TZVP method with the Gaussian 09 program package. The bond lengths, bond angles, and selected nonbonded angles in these complexes have been determined. It has been demonstrated that none of the chelate rings is strictly planar although these rings in all complexes, except the Co(II) complex, are pairwise identical. The six-membered rings are more noncoplanar than the five-membered rings. The standard enthalpies, entropies, and Gibbs energies of formation of these compounds have been calculated.