Copper and copper-palladium catalysts of aliphatic thiols oxidation in biological objects: Quantum-chemical DFT simulation
- Авторлар: Panina N.1, Eremin A.1, Belyaev A.1
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Мекемелер:
- St. Petersburg State Institute of Technology
- Шығарылым: Том 87, № 6 (2017)
- Беттер: 1110-1118
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/220117
- DOI: https://doi.org/10.1134/S1070363217060020
- ID: 220117
Дәйексөз келтіру
Аннотация
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.
Негізгі сөздер
Авторлар туралы
N. Panina
St. Petersburg State Institute of Technology
Хат алмасуға жауапты Автор.
Email: nataliepanina2707@gmail.com
Ресей, Moskovskii pr. 26, St. Petersburg, 190013
A. Eremin
St. Petersburg State Institute of Technology
Email: nataliepanina2707@gmail.com
Ресей, Moskovskii pr. 26, St. Petersburg, 190013
A. Belyaev
St. Petersburg State Institute of Technology
Email: nataliepanina2707@gmail.com
Ресей, Moskovskii pr. 26, St. Petersburg, 190013
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