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


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Аннотация

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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Авторлар туралы

V. Panyushkin

Kuban State University

Хат алмасуға жауапты Автор.
Email: panyushkin@chem.kubsu.ru
Ресей, Krasnodar

I. Shcherbakov

South Federal University

Email: panyushkin@chem.kubsu.ru
Ресей, Rostov-on-Don

V. Volynkin

Kuban State University

Email: panyushkin@chem.kubsu.ru
Ресей, Krasnodar

S. Bolotin

Kuban State University

Email: panyushkin@chem.kubsu.ru
Ресей, Krasnodar

N. Bukov

Kuban State University

Email: panyushkin@chem.kubsu.ru
Ресей, Krasnodar

T. Shvydko

South Federal University

Email: panyushkin@chem.kubsu.ru
Ресей, Rostov-on-Don

L. Dzhabrailova

Chechen State University

Email: panyushkin@chem.kubsu.ru
Ресей, Grozny

M. Shamsutdinova

Chechen State University

Email: panyushkin@chem.kubsu.ru
Ресей, Grozny

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© Pleiades Publishing, Ltd., 2017