Quantum-chemical study of alkyl- and alkenyladamantanes formation by ionic alkylation with olefins
In B3LYP-D3(BJ)/6-311++G** approximation thermodynamic parameters of formation reactions (total energy at 0 К, enthalpy and the Gibbs free energy at temperature 298.15 К and pressure 101325 Pa) are assessed for the products of ionic alkylation of adamantane and lower alkyladamantanes with ethylene and propylene. Aluminium chloride was used as acid catalyst model. Quantum-chemical calculations demonstrate the influence of methyl groups in adamantanes and olefin molecular weight on energetics of formation of relevant alkyl- and alkenyladamantanes.
Authors
- А. Г. Чередниченко (ORCID: https://orcid.org/0000-0002-4709-5313)
- N. I. Baranov (ORCID: https://orcid.org/0000-0002-8813-7786)
- K. V. Bozhenko (ORCID: https://orcid.org/0000-0002-5786-5297)
- Anton Lvovich Maximov (ORCID: https://orcid.org/0000-0001-9297-4950)
- R. E. Safir (ORCID: https://orcid.org/0000-0002-1981-0594)
- E. I. Bagrii (ORCID: https://orcid.org/0000-0002-9652-9296)
Institutions
- Peoples' Friendship University of Russia (RU)
- Russian Academy of Sciences (RU)
- A.V. Topchiev Institute of Petrochemical Synthesis (RU)
Publication Details
- Journal
- Кинетика и катализ
- Published
- 2024-09-28
- DOI
- https://doi.org/10.31857/s0453881124020021
- Primary Topic
- Mass Spectrometry Techniques and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00