Abstract
Using a hybrid B3LYP density functional method with the 6-31G(d) basis set and the Gaussian-98 program, the geometrical parameters of macrocyclic complexes of Co(II), Ni(II) and Cu(II) with NNSS-coordination of donor centers of the chelate ligand, formed due to template processes in M(II)-hydrozinomethane thiohydrazide-acetone systems, are calculated. Coordinates of atoms, selected bond lengths and angles, and dihedral angles in complexes with MN2S2 metal-chelate site are given. It is noted that for all considered M(II) ions the additional six-membered metal cycle, formed because of template stitching, is turned at a considerable angle to two five-membered cycles, and this cycle itself is not planar either.
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Original Russian Text Copyright © 2009 by D. V. Chachkov, O. V. Mikhailov, and M. N. Astaf’ev
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Translated from Zhurnal Strukturnoi Khimii, Vol. 50, No. 4, pp. 643–647, July–August, 2009.
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Chachkov, D.V., Mikhailov, O.V. & Astaf’ev, M.N. Ab Initio quantum chemical calculation of the structures of coordination compounds arising at template synthesis in ion M(II)-hydrozinomethane thiohydrazide-acetone (M = Co, Ni, Cu) systems. J Struct Chem 50, 613–617 (2009). https://doi.org/10.1007/s10947-009-0096-x
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DOI: https://doi.org/10.1007/s10947-009-0096-x