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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

  • Theoretical Inorganic Chemistry
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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.

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Authors and Affiliations

  1. Kazan State Technological University, ul. Karla Marksa 68, Kazan, Tatarstan, 420015, Russia

    D. V. Chachkov & O. V. Mikhailov

Authors
  1. D. V. Chachkov
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  2. O. V. Mikhailov
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Original Russian Text © D.V. Chachkov, O.V. Mikhailov, 2009, published in Zhurnal Neorganicheskoi Khimii, 2009, Vol. 54, No. 12, pp. 2034–2038.

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Chachkov, D.V., Mikhailov, O.V. 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. Russ. J. Inorg. Chem. 54, 1952–1956 (2009). https://doi.org/10.1134/S0036023609120183

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  • DOI: https://doi.org/10.1134/S0036023609120183

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