Molecular structures of (454)macrotricyclic chelates in the M(II) ion–thiosulfate anion–ethylenediamine systems according to quantum-chemical DFT calculations

Abstract

The geometric parameters of the molecular structures of (454)macrotricyclic M(II) complexes with a tetradentate chelating ligand with the (NSSN)-coordination of donor sites formed by the template reactions in the M(II)–thiosulfate anion S2O32-–ethylenediamine H2N–CH2–CH2–NH2 have been calculated by the hybrid OPBE/TZVP density functional theory (DFT) method. The standard enthalpies, standard entropies, and standard Gibbs energies of formation of these complexes have been calculated, and a conclusion has been drawn that the template synthesis in these systems is possible when carrying out appropriate reactions under common conditions (in solution of solid phase).