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

• Authors: Oleg Mikhailov , Denis Chachkov , Olga Grigorieva
• Languages of publication: 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. [...]

Keywords

EN

Metalmacrocyclic chelate; Template synthesis; 3d-element; Molecular structure; DFT OPBE/TZVP method

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2013
• Volume: 11
• Issue: 11
• Pages: 1822-1829

Dates

published

1 - 11 - 2013

online

25 - 8 - 2013

Contributors

author

Oleg Mikhailov

• Analytical Chemistry Department, Kazan National Research Technological University, 420015, Kazan, Russia

author

Denis Chachkov

• Kazan Branch of Joint Super-Computer Center of RAS, 420008, Kazan, Russia

author

Olga Grigorieva

• Analytical Chemistry Department, Kazan National Research Technological University, 420015, Kazan, Russia

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Identifiers

DOI

10.2478/s11532-013-0306-4