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ISSN 1998-9539

Modelling of Molecular Structures of Metalmacroheterocyclic Compounds of 3d-Elements with Derivative of 1,6-Dithia-8,9,14,15-tetraazacyclohexadecatetraene-7,9,13,15 and Halide Ions Using DFT Method

O. V. Mikhailov,a@ and D. V. Chachkovb
aKazan National Research Technological University, 420015 Kazan, Russia
bKazan Department of Joint Supercomputer Center of Russian Academy of Sciences – Branch of Federal State Institution “Scientific Research Institute for System Analysis of the Russian Academy of Sciences, 420008 Kazan, Russia
@Corresponding author E-mail:
DOI: 10.6060/mhc170300m
Macroheterocycles 2017 10(3) 380-385
The quantum-chemical calculation of the geometric parameters of  molecular structures of MII (5757)macroheterocyclic chelates (M= Mn, Fe, Co, Ni, Cu,Zn) with tetradentate ligand – 7,16-di(methylamino)-10,13-dimethylbenzo[c]-1,6-dithia-8,9,14,15-tetraazacyclohexadecatetraene-7,9,13,15 with chelate node MN2S2 and halide ions, has been performed using DFT OPBE/TZVP method.


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