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ISSN 1998-9539

DFT Calculations of Space Structures of MII Complexes with (N,N,N,N)-Coordinating Macroheterocyclic Ligand – 1,8-Dioxa-3,6,10,13-tetraazacyclotetradecanetetrathione-4,5,11,12

Denis V. Chachkova and Oleg V. Mikhailovb@

aKazan Scientific Center of Russian Academy of Sciences, 420008 Kazan, Russia

bKazan State Technological University, 420015 Kazan, Russia

@Corresponding author E-mail:

Geometric parameters of MnII, CoII, NiII and CuII complexes with 1,8-dioxa-3,6,10,13-tetraazacyclotetra-decanetetrathione-4,5,11,12 - macrohetrocyclic ligand with N,N,N,N-coordination mode, which can be formed as a result of template processes in MII – ethanedithioamide-1,2 – methanal triple systems, were calculated using DFT B3LYP method with 6-31G(d) basic set. Additional 6-membered metal chelate cycles formed as a result of template “stitching” are not planar and considerably tilted in respect to two 5-membered cycles. In addition, in VIV complex, both these cycles are on one side from the mean N,N,N,N-plane formed by coordinating nitrogen atoms, in all other complexes – on different sides of this plane.

MHC2009_t02n03-04_271-274.pdf1.8 MB