Quantum-Chemical Study of Formation of Alkyl- and Alkenyladamantanes by Ionic Alkylation with Olefins

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发表日期：

2024年4月1日

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N. I. Baranov,
E. I. Bagrii,
R. E. Safir,
A. G. Cherednichenko,
K. V. Bozhenko,
A. L. Maksimov

摘要

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.