Copper and copper-palladium catalysts of aliphatic thiols oxidation in biological objects: Quantum-chemical DFT simulation
- Autores: Panina N.1, Eremin A.1, Belyaev A.1
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Afiliações:
- St. Petersburg State Institute of Technology
- Edição: Volume 87, Nº 6 (2017)
- Páginas: 1110-1118
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/220117
- DOI: https://doi.org/10.1134/S1070363217060020
- ID: 220117
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Resumo
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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Sobre autores
N. Panina
St. Petersburg State Institute of Technology
Autor responsável pela correspondência
Email: nataliepanina2707@gmail.com
Rússia, Moskovskii pr. 26, St. Petersburg, 190013
A. Eremin
St. Petersburg State Institute of Technology
Email: nataliepanina2707@gmail.com
Rússia, Moskovskii pr. 26, St. Petersburg, 190013
A. Belyaev
St. Petersburg State Institute of Technology
Email: nataliepanina2707@gmail.com
Rússia, Moskovskii pr. 26, St. Petersburg, 190013