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- Title
Quantum-Chemical Study of Formation of Alkyl- and Alkenyladamantanes by Ionic Alkylation with Olefins.
- Authors
Baranov, N. I.; Bagrii, E. I.; Safir, R. E.; Cherednichenko, A. G.; Bozhenko, K. V.; Maksimov, A. L.
- Abstract
The thermodynamic parameters of formation reactions (total energy at 0 K, enthalpy, and Gibbs free energy at a temperature of 298.15 K and a pressure of 101 325 Pa) were estimated in the B3LYP-D3(BJ)/6-311++G** approximation for the products of ionic alkylation of adamantane and lower alkyladamantanes with ethylene and propylene. Aluminum chloride was used as an acid catalyst model. The quantum-chemical calculations demonstrated the effect of methyl groups in adamantanes and the molecular weight of the olefin on the energetics of formation of the corresponding alkyl- and alkenyladamantanes.
- Subjects
ALKYLATION; ALKENES; GIBBS' free energy; METHYL groups; ALUMINUM chloride
- Publication
Kinetics & Catalysis, 2024, Vol 65, Issue 2, p93
- ISSN
0023-1584
- Publication type
Article
- DOI
10.1134/S0023158423601171