Quantum-Chemical Calculation of Steric Structure of the Complexes Formed atTemplate Synthesis in Three-Component Systems of Co(II)[Ni(II),Cu(II)]Ion-Bithiooxamide-Acetone

摘要

By means of hybrid method of the density functional B3LYP with 6-31G(d)basis set we carried out calculation of geometric parameters of Co(II),Co(III),Ni(II)and Cu(II)complexes with macrocyclic ligand formed at the template processes in the systems M(II)-dithiooxamide-acetone with NNSS-coordination of donor centers.Atomic coordinates,bond lengths,bond angles and dihedral angles in the complexes with metailochelate node MN2S2 are listed.In the cases of Ni(II)and Cu(II)this chelate node is practically planar while in the case of Co(II)is tetrahedral.An additional six-membered metallocycle formed as a result of template"stitching"is screwed and turned by enough significant angle relative to five-membered rings.