Structure of Copper(II) N-Methylbenzoylhydroxamate in the Crystalline State and in Solution

A. V. Rotov; Ротов А. В.; I. A. Yakushev; Якушев И. А.; V. I. Zhilov; Жилов В. И.; A. B. Kornev; Корнев А. Б.; E. A. Ugolkova; Уголкова Е. А.; N. N. Breslavskaya; Бреславская Н. Н.; E. N. Timokhina; Тимохина Е. Н.; N. N. Efimov; Ефимов Н. Н.; V. V. Minin; Минин В. В.

doi:10.31857/S0132344X2370024X

Structure of Copper(II) N-Methylbenzoylhydroxamate in the Crystalline State and in Solution

Authors: Rotov A.V.¹, Yakushev I.A.¹, Zhilov V.I.¹, Kornev A.B.², Ugolkova E.A.¹, Breslavskaya N.N.¹, Timokhina E.N.³, Efimov N.N.¹, Minin V.V.¹
Affiliations:
1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
2. Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia
3. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia
Issue: Vol 49, No 6 (2023)
Pages: 347-353
Section: Articles
URL: https://journal-vniispk.ru/0132-344X/article/view/137286
DOI: https://doi.org/10.31857/S0132344X2370024X
EDN: https://elibrary.ru/POYWVV
ID: 137286

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Abstract
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Abstract

The geometrical structure of CuL2 (I), where L = R1N(O)–(O)CR2, R1 = Me, R2 = Ph, was studied by X-ray diffraction in the crystalline state and by stationary ESR spectroscopy in solution. In the crystalline state, I is a chain polynuclear complex. According to ESR data, in frozen solutions, complex I exists as three species, two being mononuclear and one being binuclear. The magnetic resonance parameters and concentrations of the species in frozen solutions were determined. The electronic structure of the complex with full geometry optimization of all systems was calculated in terms of the unrestricted density functional theory (DFT) method.

Keywords

copper(II) complexes, hydroxamic acids, X-ray diffraction, electron spin resonance, electronic structure of complexes

References

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