The structure of tetranuclear zirconium pivalate ZR4O2 [(CH3)3CCO2]12 according to X-ray diffraction analysis and quantum chemical calculations

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Аннотация

The crystal and molecular structure of a polynuclear pivalate complex obtained by the interaction of ZrCl4 with pivalic acid was determined by X-ray diffraction analysis. The compound C71H124O28Zr4 (compound 1) crystallizes in the monoclinic crystal system. The crystal structure was refined in the nonstandard space group I2. The asymmetric part of the structure includes three Zr atoms, six pivalate ligands, a bridging µ3-O oxygen atom, as well as disordered crystallization molecules of pivalic acid with an occupancy of 50% and benzene with an occupancy of 50%. The zirconium complex molecule is a tetranuclear cluster that contains three types of Zr atoms that differ in ligand environment. Comparison of the results of quantum chemical calculations of the model reaction ZrCl4 with acetic acid with the literature data on reactions of ZrCl4 with aliphatic acids have shown the possibility of the formation of both mononuclear Zr(RCO2)4 and polynuclear clusters in this reaction, which is a new route for obtaining polynuclear zirconium clusters. The structure of the clusters formed depends on the steric properties of carboxylate ligands.

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Авторлар туралы

V. Makhaev

Federal Research Center of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences

Хат алмасуға жауапты Автор.
Email: vim@icp.ac.ru
Ресей, Chernogolovka

L. Petrova

Federal Research Center of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences

Email: vim@icp.ac.ru
Ресей, Chernogolovka

G. Shilov

Federal Research Center of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences

Email: vim@icp.ac.ru
Ресей, Chernogolovka

K. Bozhenko

Federal Research Center of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences

Email: vim@icp.ac.ru
Ресей, Chernogolovka

A. Utenyshev

Federal Research Center of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences

Email: vim@icp.ac.ru
Ресей, Chernogolovka

S. Aldoshin

Federal Research Center of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences

Email: vim@icp.ac.ru
Ресей, Chernogolovka

Әдебиет тізімі

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Әрекет
1. JATS XML
2. Fig. 1. Asymmetric part of the structure of compound 1. Hydrogen atoms are not shown. Carbon atoms are not indicated.

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3. Fig. 2. Molecular structure 1. Carbon atoms are not indicated.

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4. Fig. 3. Crystal packing 1. Hydrogen atoms are not shown.

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5. Fig. 4. General view of the Zr2O(CH3COO)6 complex with optimized geometry.

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6. Fig. 5. General view of the tetranuclear complex Zr4(μ3-O)2(CH3COO)12 formed by reaction (9). Zirconium atoms are large white circles, oxygen atoms are light gray circles, carbon atoms are dark gray circles. Hydrogen atoms are not shown. The numbers near the bonds are bond lengths in Å.

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