DFT B3LYP Calculation of the Spatial Structure of Co(II), Ni(II), and Cu(II) Template Complexes Formed in Ternary Systems Metal(II) Ion-Dithiooxamide-Formaldehyde

摘要

The hybrid density functional theory B3LYP method with the 6-31G(d) basis set and the Gaussian 98 program has been used for calculating the geometric parameters of the Mn(II), Co(II), Ni(II), and Cu(II) complexes with NNSS-donor macrocyclic ligands forming in the course of template processes in the M(II)-dithioox-amide-formaldehyde systems. The bond lengths and bond angles in the complexes with the MN_2S_2 metal chelate core are reported. For all M(II) ions, the extra six-membered chelate ring that form as a result of template assembly is rotated through a rather large angle with respect to two five-membered rings and the ring itself is not planar.