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On the structure of copper(II) coordination compounds with L-histidine

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Abstract

Quantum chemical calculations are performed for the spatial and electron structure of complex compounds of L-histidine and its ionized forms with copper(II) for a variety of compositions within the density functional theory (DFT) using the B3LYP functional and 6-311G(d) basis. The solvent (water) is considered within the PCM approximation. EPR spectroscopy is used to study the equilibrium in the copper(II)–L-histidine system in an aqueous solution at рН 2–11. A comparison between the theoretical calculations and the EPR spectra suggests the following geometry for the coordination environment of the copper(II) ion in the complex compounds: CuHLL–square-planar coordination; CuL2, CuHLL′, and CuLL′–distorted square pyramid; and CuL2′–octahedral environment.

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Correspondence to V. T. Panyushkin.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 58, No. 3, pp. 535-546, March-April, 2017.

Original Russian Text © 2017 V. T. Panyushkin, I. N. Shcherbakov, V. A. Volynkin, S. N. Bolotin, N. N. Bukov, T. V. Shvydko, L. Kh. Dzhabrailova, M. Kh. Shamsutdinova.

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Panyushkin, V.T., Shcherbakov, I.N., Volynkin, V.A. et al. On the structure of copper(II) coordination compounds with L-histidine. J Struct Chem 58, 508–518 (2017). https://doi.org/10.1134/S0022476617030118

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  • DOI: https://doi.org/10.1134/S0022476617030118

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