Copper and copper-palladium catalysts of aliphatic thiols oxidation in biological objects: Quantum-chemical DFT simulation
- Authors: Panina N.S.1, Eremin A.V.1, Belyaev A.N.1
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Affiliations:
- St. Petersburg State Institute of Technology
- Issue: Vol 87, No 6 (2017)
- Pages: 1110-1118
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/220117
- DOI: https://doi.org/10.1134/S1070363217060020
- ID: 220117
Cite item
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.
Keywords
About the authors
N. S. Panina
St. Petersburg State Institute of Technology
Author for correspondence.
Email: nataliepanina2707@gmail.com
Russian Federation, Moskovskii pr. 26, St. Petersburg, 190013
A. V. Eremin
St. Petersburg State Institute of Technology
Email: nataliepanina2707@gmail.com
Russian Federation, Moskovskii pr. 26, St. Petersburg, 190013
A. N. Belyaev
St. Petersburg State Institute of Technology
Email: nataliepanina2707@gmail.com
Russian Federation, Moskovskii pr. 26, St. Petersburg, 190013