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Journal
2013 | 11 | 11 | 1822-1829
Article title

Molecular structures of metalmacrocyclic chelates of 3d-elements formed at template synthesis in the ion M(II)- thiooxamide-guanidine-formaldehyde quaternary systems

Content
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EN
Abstracts
EN
Using density functional theory (DFT) at the OPBE/TZP level, the calculation of the geometric parameters of the molecular structures of M(II) (5456)macrotetracyclic complexes with a tetradentate macrocyclic ligand with (NNNN)-coordination of donor centers, resulting from template reactions in M(II)- thiooxamide- guanidine-formaldehyde quaternary systems, where M= Mn, Fe, Co, Ni, Cu, Zn was performed. The calculation of the molecular structure of this “template” ligand itself was also carried out. The values of the bond lengths, bond and torsion angles in the resulting complexes are presented. The values of the standard enthalpy, entropy and Gibbs free energy of formation of these compounds were also calculated. [...]
Publisher

Journal
Year
Volume
11
Issue
11
Pages
1822-1829
Physical description
Dates
published
1 - 11 - 2013
online
25 - 8 - 2013
Contributors
  • Analytical Chemistry Department, Kazan National Research Technological University, 420015, Kazan, Russia, olegmkhlv@gmail.com
  • Kazan Branch of Joint Super-Computer Center of RAS, 420008, Kazan, Russia
  • Analytical Chemistry Department, Kazan National Research Technological University, 420015, Kazan, Russia
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0306-4
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