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Quantum-chemical model for the formation of the coordination mode structure of Be(II), Ni(II), Pd(II), Pt(II), and Hg(II) bis(chelate) complexes with polydentate azomethine ligands

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The competitive coordination for the formation of the coordination mode (MN2O2 or MN2S2) of Be(II), Ni(II), Pd(II), Pt(II), and Hg(II) bis(chelate) complexes based on thioindanone derivatives of aromatic azomethines is studied using the density functional theory methods. The dependences of the relative stability of the complexes on the properties of the central metal atom and ligating donor atoms are qualitatively consistent with Pearson’s principle of hard and soft acids and bases. The dependences of the MN2Y2 (Y = O, S) coordination mode configuration on the nature of the metal atom, donor atoms, and specific features of the ligand structure are explained on the basis of the calculated data obtained for the azomethine bis(chelates) of d 8 metals (Ni2+, Pd2+, and Pt2+).

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Correspondence to N. N. Kharabayev.

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Original Russian Text © N.N. Kharabayev, A.G. Starikov, V.I. Minkin, 2015, published in Koordinatsionnaya Khimiya, 2015, Vol. 41, No. 7, pp. 387–393.

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Kharabayev, N.N., Starikov, A.G. & Minkin, V.I. Quantum-chemical model for the formation of the coordination mode structure of Be(II), Ni(II), Pd(II), Pt(II), and Hg(II) bis(chelate) complexes with polydentate azomethine ligands. Russ J Coord Chem 41, 421–427 (2015).

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