Quantum-Chemical Calculation of Molecular Structures of (5656)Macrotetracyclic 3d- Metal Complexes 'Self-Assembled' in Quaternary Systems M(II) Ion-Ethanedithioamide-Formaldehyde-Ammonia by the Density Functional Theory Method

摘要

The geometric parameters of (5656)macrotetracyclic complexes of Mn(II), Fe(II), Co(II), Ni(II), Cu(I I), and Zn(II) with the NNNN-coordination of donor sites of the chelant formed by the template reactions in the M(II)-ethanedithioamide-formaldehyde-ammonia systems have been calculated by the OPBE/TZVP hybrid density functional theory (DFT) method with the use of the Gaussian09 program package. In all complexes, five-membered chelate rings (almost identical to each other in each complex) are nonplanar. For all M(1I) ions under consideration, two additional six-membered nonplanar chelate rings formed as a result of template "cross-link" are turned at considerable angles with respect to the five-membered rings. The six-membered rings are located on different sides of the NNNN plane of the nitrogen donor atoms.