Molecular structures of (5456)metalmacrocyclic chelates with 7-imino-1-oxa-3,6,8,11-tetraazacyclododecanetetrathione-4,5,9,10 formed at template synthesis according to DFT OPBE/TZVP method data

•We studied macrocyclic chelates with (NNNN) ligand and 4,5,6-membered metalcycles.•We calculated molecular structure of these chelates by DFT OPBE/TZVP method.•We found that non-coplanar structure is typical for all these chelates.•We calculated bond lengths, valence and torsion angles of the given chelates.•In addition, we calculated standard thermodynamic parameters of these chelates.

Using density functional hybrid DFT method in its OPBE/TZVP option, calculation of the geometric parameters of molecular structures of M(II) (5456)macrocyclic chelates with tetradentate macrocyclic ligand – 7-imino-1-oxa-3,6,8,11-tetraazacyclododecanetetrathione-4,5,9,10 with (NNNN)-coordination of donor centers arising as a result of template synthesis. 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 energy of formation of these compounds were also calculated.

Graphical abstractMolecular structure of the macrocyclic chelates with (NNNN) ligand and one four-membered, two five-membered and one six-membered metalcycles, bond lengths, valence and torsion angles, and standard thermodynamic parameters of these chelates obtained by quantum-chemical calculation using DFT OPBE/TZVP method.Figure optionsDownload full-size imageDownload as PowerPoint slide