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Quantum-chemical modeling of template synthesis in the ternary system metal(II) ion-thiosemicarbazide-diacetyl

  • Theoretical Inorganic Chemistry
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Abstract

The products that can potentially form in template synthesis from doubly charged 3d-metal ions M(II), thiosemicarbazide H2N-HN-C(=S)-NH2, and diacetyl H3C-C(=O)-C(=O)-CH3 in gelatinimmobilized matrix systems have been modeled using the non-hybrid density functional method DFT OPBE/TZVP with the Gaussian09 program. The molecular structure parameters and thermodynamic characteristics of the most stable macrotricyclic Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes with the (NSSN)-coordination of the ligand donor sites and their crystallographic characteristics have been calculated. In all the complexes, the chelate core is coplanar with the chelate rings.

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Authors and Affiliations

  1. Kazan National Research Technological University, ul. K. Marksa 68, Kazan, Tatarstan, 420015, Russia

    O. V. Mikhailov & D. V. Chachkov

  2. Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences, ul. Lobachevskogo 2/31, Kazan, Tatarstan, 420111, Russia

    O. V. Mikhailov & D. V. Chachkov

Authors
  1. O. V. Mikhailov
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  2. D. V. Chachkov
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Correspondence to O. V. Mikhailov.

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Original Russian Text © O.V. Mikhailov, D.V. Chachkov, 2015, published in Zhurnal Neorganicheskoi Khimii, 2015, Vol. 60, No. 8, pp. 1062–1068.

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Mikhailov, O.V., Chachkov, D.V. Quantum-chemical modeling of template synthesis in the ternary system metal(II) ion-thiosemicarbazide-diacetyl. Russ. J. Inorg. Chem. 60, 964–969 (2015). https://doi.org/10.1134/S0036023615080124

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  • DOI: https://doi.org/10.1134/S0036023615080124

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