- PII
- 10.31857/S0207401X24040023-1
- DOI
- 10.31857/S0207401X24040023
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 43 / Issue number 4
- Pages
- 8-17
- Abstract
- 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.
- Keywords
- цирконий полиядерные карбоксилаты пивалаты синтез рентгеноструктурный анализ квантовохимические расчеты
- Date of publication
- 14.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 2
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