Russian Journal of Inorganic Chemistry

, 54:1952

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

  • D. V. Chachkov
  • O. V. Mikhailov
Theoretical Inorganic Chemistry

DOI: 10.1134/S0036023609120183

Cite this article as:
Chachkov, D.V. & Mikhailov, O.V. Russ. J. Inorg. Chem. (2009) 54: 1952. doi:10.1134/S0036023609120183

Abstract

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)-dithiooxamide-formaldehyde systems. The bond lengths and bond angles in the complexes with the MN2S2 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.

Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  • D. V. Chachkov
    • 1
  • O. V. Mikhailov
    • 1
  1. 1.Kazan State Technological UniversityKazan, TatarstanRussia