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STUDY OF THE CORRELATION BETWEEN THE STRUCTURE OF THE [Ir(сod)Cp] COMPLEX AND ITS THERMAL PROPERTIES

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Abstract

A volatile iridium(I) complex [Ir(cod)Cp] (cod - 1,5-cyclooctadiene, Cp - cyclopentadienyl) is synthesized and characterized by IR and NMR spectroscopy. The structure of [Ir(cod)Cp] is determined by single crystal X-ray diffraction. The analysis of the Hirshfeld surface along with the electron density distribution and its topology based on the AIM theory reveals the presence of many intermolecular contacts, with C(Cp)⋯H(Cp), Ir⋯H(Cp), H(cod)⋯H(cod) being the strongest. The presence of these contacts in the crystal structure of the compound leads to higher melting points and transition temperatures to the gas phase, as compared to those of a similar complex containing methyl-substituted cyclopentadienyl. Lattice energy calculations and results of the thermogravimetric analysis of the [Ir(cod)Cp] complex are well consistent with the similar data for β-diketonate complexes [Ir(cod)L], which suggests that there may be a correlation between lattice energies and melting and a 50% weight loss temperatures.

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Funding

Works on the synthesis and characterization of the complex were supported by RFBR and the Government of Novosibirsk Oblast’ within research project No. 19-43-543041.

Quantum chemical calculations were performed within the State Assignment for the Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences with the support of the Ministry of Science and Higher Education of the Russian Federation (projects Nos. 121031700314-5 and 121031700313-8).

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Authors and Affiliations

  1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    I. Yu. Ilyin, I. V. Mirzaeva, T. S. Sukhikh, D. V. Bonegardt & T. V. Basova

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  1. I. Yu. Ilyin
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  2. I. V. Mirzaeva
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  3. T. S. Sukhikh
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  4. D. V. Bonegardt
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Correspondence to I. Yu. Ilyin.

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Russian Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 12, pp. 1982-1990.https://doi.org/10.26902/JSC_id83923

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Ilyin, I.Y., Mirzaeva, I.V., Sukhikh, T.S. et al. STUDY OF THE CORRELATION BETWEEN THE STRUCTURE OF THE [Ir(сod)Cp] COMPLEX AND ITS THERMAL PROPERTIES. J Struct Chem 62, 1863–1871 (2021). https://doi.org/10.1134/S0022476621120064

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