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

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.