Quantum-chemical calculation of the molecular structures of 3d metal chelates with ligands self-assembled in the M(II)-hydrazinomethane thiohydrazide-acetone systems

The geometric parameters of M(II) complexes (M = Mn, Fe, Co, Ni, Cu, and Zn) with chelating ligands 1-hydrazino-4,6,6,12-tetramethyl-2,3,7,8,10,11-hexaazatridecatetraene-1,3,8,11-dithiol-1,9 and 2,8,8,10,16-pentamethyl-3,4,6,7,11,12,14,15-octaazaheptadecapentaene-2,5,10,12,15-dithiol-5,13 with the NNSS coordination self-assembled in the M(II)-hydrazinomethane thiohydrazide-acetone systems have been calculated by the hybrid B3LYP density functional theory method with the use of the 6-31G(d) basis set and the Gaussian 03 program package. The bond lengths and bond and torsion angles in these complexes have been reported. It has been stated that, in the complexes formed by the same M(II) ion, these characteristics are close to each other. For all M(II) ions under consideration, an additional six-membered chelate ring resulting from template cross-linking is turned to the two five-membered rings and is nonplanar as distinct from the latter.