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Metal-ligand bond dissociation energies in the Ni, Pd, and Pt complexes with N-heterocyclic carbenes: effect of the oxidation state of the metal (0, +2)

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Abstract

A DFT study was carried out of how the nature of metal, the oxidation state of the metal (0 and +2), as well as the structures of N-heterocyclic carbene (NHC) and other ligands influence the heterolytic dissociation energies of the metal-ligand bond in the complexes M-NHC (M = Ni, Pd, Pt). It was shown that a change in the oxidation state of the metal can be followed by a considerable change in the M-NHC bond dissociation energy (up to nearly 21 kcal mol−1), which is also strongly influenced by the ligand in the trans-position to NHC.

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Authors and Affiliations

  1. M. I. Platov South-Russian State Polytechnic University, 132 ul. Prosveshcheniya, 346428, Novocherkassk, Russian Federation

    A. V. Astakhov, S. B. Soliev & V. M. Chernyshev

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  1. A. V. Astakhov
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  2. S. B. Soliev
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  3. V. M. Chernyshev
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Correspondence to V. M. Chernyshev.

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The authors express their gratitude to V. P. Ananikov for fruitful discussions and valuable comments.

This work was financially supported by the Russian Foundation for Basic Research (Project No. 19-73-10100).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2073—2081, November, 2020.

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Astakhov, A.V., Soliev, S.B. & Chernyshev, V.M. Metal-ligand bond dissociation energies in the Ni, Pd, and Pt complexes with N-heterocyclic carbenes: effect of the oxidation state of the metal (0, +2). Russ Chem Bull 69, 2073–2081 (2020). https://doi.org/10.1007/s11172-020-3002-5

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