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ISSN 1998-9539

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

Denis V. Chachkovb and Oleg V. Mikhailova@


aKazan State Technological University, 420015 Kazan, Russia

bKazan Branch of Interdepartmental Super-Computer Center of RAS, 420008 Kazan, Russia


@Corresponding author E-mail: ovm@kstu.ru


DOI: 10.6060/mhc2010.2-3.171


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-tetraazanonen-3-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.


Keywords: Macrocyclic complex, template synthesis, molecular structure, DFT B3LYP method.



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