Abstract
The kinetic and thermodynamic parameters of the concerted decomposition of cyclohexenes of various structures were calculated by two methods: the method of three intersecting parabolas and quantum chemical modeling (hybrid density functional theory B3LYP method and the 6–311++G** basic set). The activation energies, rate constants, and enthalpies for nine decomposition reactions were determined for the first time. The parameters of the decomposition of cyclohexenes calculated by two independent methods are in good agreement with each other.
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This work was carried out in terms of the state assignment No. AAAA-A19-119071190045-0.
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Pokidova, T.S., Emel’yanova, N.S. Kinetic parameters of the concerted decomposition of alkyl-substituted cyclohexene derivatives. Russ Chem Bull 69, 2270–2273 (2020). https://doi.org/10.1007/s11172-020-3044-8
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DOI: https://doi.org/10.1007/s11172-020-3044-8