Abstract
The geometry of a macrocyclic Co(III) complex is calculated by the B3LYP hybrid density functional method with the 6-31G(d) basis set. The Co(III) complex is formed with 4,6,6-trimethyl-2,8-dithio-3,7-diazanonene-4-dithioamide-1,9, a water molecule, and a hydroxide anion due to the template process between gelatin-immobilized cobalt(III) hexacyanoferrate(II), dithiooxamide, and acetone. The bond lengths and the bond and dihedral angles in the complex with the MN2S2 metallochelate core are presented. Contrary to expectations, this metallochelate core is not planar, whereas the additional six-membered metallocycle formed due to template “cross-linking” is at an angle of ∼57° to two five-membered rings and is also nonplanar.
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Original Russian Text © D.V. Chachkov, O.V. Mikhailov, 2010, published in Zhurnal Neorganicheskoi Khimii, 2010, Vol. 55, No. 8, pp. 1318–1322.
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Chachkov, D.V., Mikhailov, O.V. Structure of the template complex formed in the Co(III)-dithiooxamide-acetone ternary system during complex formation in the KCoFe(CN)6-gelatin immobilized matrices. Russ. J. Inorg. Chem. 55, 1243–1247 (2010). https://doi.org/10.1134/S0036023610080152
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DOI: https://doi.org/10.1134/S0036023610080152