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Copper and copper-palladium catalysts of aliphatic thiols oxidation in biological objects: Quantum-chemical DFT simulation

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Abstract

DFT calculations (M06, PBE0/Def2-TZVP) of coordination compounds used in reactions of selective oxidation of thiols to disulfides were performed. Primary active centers of the catalysts are polynuclear scaffolds {L2M(μ-OH)2ML2}2+ and {L2M(μ-OH)2M′(μ-OH)2ML2}2+ (M = CuI, CuII, PdII; M' = CuII; L = NH3). CuII ions in combination with PdII ions are capable of formation of polynuclear active center {PdII(μ-OH)2CuII(μ-OH)2PdII}2+ bringing together a large number of mutually oriented RS– groups and thus affecting the rate of formation of disulfide R2S2.

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Authors and Affiliations

  1. St. Petersburg State Institute of Technology, Technical University, Moskovskii pr. 26, St. Petersburg, 190013, Russia

    N. S. Panina, A. V. Eremin & A. N. Belyaev

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  1. N. S. Panina
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  2. A. V. Eremin
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  3. A. N. Belyaev
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Correspondence to N. S. Panina.

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Original Russian Text © N.S. Panina, A.V. Eremin, A.N. Belyaev, 2017, published in Zhurnal Obshchei Khimii, 2017, Vol. 87, No. 6, pp. 886–894.

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Panina, N.S., Eremin, A.V. & Belyaev, A.N. Copper and copper-palladium catalysts of aliphatic thiols oxidation in biological objects: Quantum-chemical DFT simulation. Russ J Gen Chem 87, 1110–1118 (2017). https://doi.org/10.1134/S1070363217060020

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  • DOI: https://doi.org/10.1134/S1070363217060020

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