Журнал "Макрогетероциклы"

Denis V. Chachkov^b and Oleg V. Mikhailov^a@

^aKazan State Technological University, 420015 Kazan, Russia

^bSuper-Computer Center of KSC RAS, 420008 Kazan, Russia

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

DOI: 10.6060/mhc2010.2-3.161

The data of quantum-chemical calculations of structures of (5.6.5)macrotricyclic metallocomplexes that may be formed as a result of template synthesis in the MII – organic compounds having N and S donor atoms [(N,S)-ligson, L1] – monocarbonyl or dicarbonyl compound [(O)-ligson, L2] (M = VO, Cr, Mn, Fe, Co, Ni, Cu, Zn, L1 – ethanedithioamide-1,2 H2N–C(S)–C(S)–NH2, L2 – methanal CH2O or propanone H3C–C(O)–CH3)  using DFT B3LYP hybrid method with 6-31G(d) basis set and Gaussian 98 program,  are presented. Coordinates of all atoms contained in «template» metallocomplexes, the lengths of bonds, valence and torsion angles between various atoms were calculated. An unusual character of change of these parameters depending on M nature, is noted and, also, the fact that N–C–O–C–N and N–C–C–C–N groups of six-numbered metalcycles contained in given complexes, are not in the same flatness with MN2S2  groups is discussed.

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

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