Abstract
Within density functional theory the experimentally observed stereoeffects of the ligand environment in low-spin bis-chelates of Ni(II), Pd(II), and Pt(II) with aromatic azomethines is modeled. It is shown that complexes with the MN2O2 coordination core are characterized by the trans-configuration and in complexes with MN2S2 or MN2Se2 cores the stabilization of the cis-configuration occurs. The relationship is found between the composition of metal cycles and their conformation (an inflection along the donor atom line), the degree of steric hindrances in the cis-configuration due to the interligand interaction of R substituents at azomethine nitrogen atoms and the relative stability of cis- and trans-isomers of the complex.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 3, pp. 461-465, March-April, 2016.
Original Russian Text © 2016 N. N. Kharabayev, A. G. Starikov, V. I. Minkin.
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Kharabayev, N.N., Starikov, A.G. & Minkin, V.I. Quantum chemical simulation of trans- and cis-isomers of bis-chelate azomethine complexes of Ni(II), Pd(II), and Pt(II) with the MN2Y2 (Y = O, S, Se) coordination core. J Struct Chem 57, 431–436 (2016). https://doi.org/10.1134/S0022476616030021
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DOI: https://doi.org/10.1134/S0022476616030021