DFT OPBE/TZVP Сalculation of Molecular Structures of (5656) Macroheterocyclic Chelates of Double Charged 3d-Element Ions with 1,5,8,11-Tetraazacyclotetradecanetetrathione-2,3,9,10 and Its Dioxa- and Dithia Analogs

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

^aKazan National Research Technological University, 420015 Kazan, Russia

^bKazan Department of Joint Supercomputer Center of Russian Academy of Sciences – Branch of Federal State Institution “Research Institute for System Analysis of Russian Academy of Sciences”, 420008 Kazan, Russia

^@Corresponding author E-mail: olegmkhlv@gmail.com

DOI: 10.6060/mhc160211m
Macroheterocycles 2016 9(3) 268-276

The calculation of the geometric parameters of the molecular structures of M^II macroheterocyclic chelates with tetradentate macrocyclic ligands formed as a result of template reactions in MII–dithiooxamide–formaldehyde, M^II–dithiooxamide–formaldehyde–ammonia and M^II–dithiooxamide–propandiol-1,3 systems (M = Mn, Fe, Co, Ni, Cu, Zn), has been performed by using DFT method at the OPBE/TZVP level. The values of the bond lengths and bond angles in MN₄ chelate nodes, bond angles in 5- and 6-membered metalchelate rings in the M^II chelates, have been presented. Also, the values of electric dipole moments and the standard thermodynamical parameters of formation (enthalpy, entropy and Gibbs free energy) of these chelates have been calculated.

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DFT OPBE/TZVP Сalculation of Molecular Structures of (5656) Macroheterocyclic Chelates of Double Charged 3d-Element Ions with 1,5,8,11-Tetraazacyclotetradecanetetrathione-2,3,9,10 and Its Dioxa- and Dithia Analogs

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