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Using DFT B3LYP method with 6-31G(d) basis set and the Gaussian 98 program, a calculation of geometric parameters of MnII, FeII, CoII, NiII, CuII and ZnII complexes with the tetradentate ligand – 4,6,6-trimethyl-2,3,7,8-tetraazanonen3-dithiohydrazide-1,9 with NNNN-coordination of donor centres formed as a result of template processes in the MII– hydrazinomethanethiohydrazide–propanone triple systems, was carried out. The bond lengths and angles between various atoms in each of above-mentioned complexes is presented. It is noted that the additional 6-membered metalchelate cycle formed as a result of template “stitching”, is not planar and is turned round with respect to the two 6-membered cycles on rather considerable angle; moreover, none of the chelate cycles in these complexes is plane.

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DFT B3LYP Quantum-Chemical Calculation of Molecular Structures of (6.6.6)-Macrotricyclic MII Comp-lexes with (N,N,N,N)-Coordinating Ligand Formed in the MII– Hydrazinomethanethiohydrazide– Propanone Triple Systems