O MEHANIZME PROTONIROVANIYA IZOBUTILENA PO DANNYM METODA DFT
Authors:
1.
Sebryakovskiy filial Volgogradskogo gosud. arhitekturno-stroitel'nogo un-ta
2.
Volgogradskiy gosud. arhitekturno-stroitel'nyy un-t
3.
Bashkirskiy gosud. un-t
4.
Bashkirskiy gosud. un-t
5.
KNITU
6.
Institut biohimicheskoy fiziki RAN
Type:
Article
eLocation:
Status:
Published
Received:
20.04.2023
Accepted:
01.08.2025
Published:
01.08.2025
Subject area:
UDC 547.3:544.183.25
Language:
Russian
Keywords:
механизм протонирования, метод DFT-PBE0/3-21g, изобутилен, правило Марковникова, mechanism protonizataion, method DFT-PBE0/3-21g, izobutilene, Markovnikov's rule
Abstract (English):
For the first time it is researched of classical quantum chemical method DFT-PBE0/3-21g of modeling mechanism protonizataion of izobutilene - monomer of cationic polymerization. Showing, that he considerate some self usual mechanism connection proton to olefin corresponding Morkovnikov’s rule. Reaction exothermic and carry without a barrier character. Heat effect of reaction - 496 kDg/mol.
For the first time it is researched of classical quantum chemical method DFT-PBE0/3-21g of modeling mechanism protonizataion of izobutilene - monomer of cationic polymerization. Showing, that he considerate some self usual mechanism connection proton to olefin corresponding Morkovnikov’s rule. Reaction exothermic and carry without a barrier character. Heat effect of reaction - 496 kDg/mol.
Keywords:
механизм протонирования, метод DFT-PBE0/3-21g, изобутилен, правило Марковникова, mechanism protonizataion, method DFT-PBE0/3-21g, izobutilene, Markovnikov's rule
механизм протонирования, метод DFT-PBE0/3-21g, изобутилен, правило Марковникова, mechanism protonizataion, method DFT-PBE0/3-21g, izobutilene, Markovnikov's rule
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