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

The geometrical structure of CuL 2 ( I ), where L = R 1 N(O)–(O)CR 2 , R 1 = Me, R 2 = 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,...

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Bibliographic Details
Published in:Russian journal of coordination chemistry 2023-06, Vol.49 (6), p.350-356
Main Authors: Rotov, A. V., Yakushev, I. A., Zhilov, V. I., Kornev, A. B., Ugolkova, E. A., Breslavskaya, N. N., Timokhina, E. N., Efimov, N. N., Minin, V. V.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Density functional theory
Electronic structure
Inorganic Chemistry
Magnetic resonance
Mathematical analysis
Optimization
Physical Chemistry
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Summary:The geometrical structure of CuL 2 ( I ), where L = R 1 N(O)–(O)CR 2 , R 1 = Me, R 2 = 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.
ISSN:1070-3284
1608-3318
DOI:10.1134/S1070328423700562