Modeling of molecular structures of (464)macrotricyclic chelates in ternary systems M(II) ion–mercaptomethanethioamide–formaldehyde

Abstract

The geometric parameters of the molecular structures of (464)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)–mercaptomethanethioamide H₂N–C(=S)SH–formaldehyde CH₂O systems have been calculated by the OPBE/TZVP density functional theory (DFT) method. The bond lengths, bond angles, and some nonbonded angles in these complexes are reported. The standard enthalpies and Gibbs energies of formation of these compounds have been calculated. A conclusion has been made that the template synthesis in these systems can be realized when the corresponding reactions are carried out under traditional conditions (in solution of in the solid phase).