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BONDING FEATURES BETWEEN 2-PHENYLPYRIDINE AND 3d METAL IONS IN POLYNUCLEAR PIVALATES

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Abstract

The effect of a bulky phenyl substituent on the formation and stability of pivalate complexes of 3d transition metals is studied on the example of 2-phenylpyridine (phpy). Quantum chemical calculations in the B3LYP/Def2-TZVP approximation are used to optimize binuclear molecules of [M2(μ-piv)4L2] complexes, where M = Co, Ni, Cu, \(\text{piv} = \text{Me}_3\text{CCO}^-_2\), L = 2,3-lutidine (lut) for which the analyzed compounds are known, phpy, and 7,8-benzoquinoline (bquin). The calculated energy characteristics indicate a significant stability of lut complexes and suggest that similar compounds with phpy can be prepared. The accuracy of theoretical calculations is confirmed by the successful synthesis of complex [Cu2(piv)4(phpy)2] (3). The computational simulation of binuclear coordination compounds with bquin suggests that there is a theoretical possibility of their formation; however, the fact that such structures have lower stabilization energies than those of reference complexes ([M2(piv)4(DMF)2]) indicates that their preparative isolation is hindered. Molecular structures of novel molecular complexes [Ni9(OH)6(piv)12(Hpiv)2(phpy)]·C6H6 (2) and [Li2Co2(piv)6(phpy)2] (4) are isolated and determined.

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Funding

The work was carried out within the State Contract for the Kurnakov Institute of General and Inorganic Chemistry in the field of fundamental research (complexes 2 and 3) and funded by the Russian Science Foundation, project number 19-13-00436 (complex 4).

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Authors and Affiliations

  1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russia

    G. N. Kuznetsova, S. A. Nikolaevskii, D. S. Yambulatov, M. A. Shmelev, M. A. Kiskin, A. A. Sidorov & I. L. Eremenko

  2. Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russia

    A. G. Starikov

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  1. G. N. Kuznetsova
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  2. S. A. Nikolaevskii
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  3. D. S. Yambulatov
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Correspondence to M. A. Kiskin.

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Translated from Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 2, pp. 197-208 https://doi.org/10.26902/JSC_id68302 .

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Kuznetsova, G.N., Nikolaevskii, S.A., Yambulatov, D.S. et al. BONDING FEATURES BETWEEN 2-PHENYLPYRIDINE AND 3d METAL IONS IN POLYNUCLEAR PIVALATES. J Struct Chem 62, 184–195 (2021). https://doi.org/10.1134/S0022476621020025

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