Kinetic parameters of the concerted decomposition of alkyl-substituted cyclohexene derivatives

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 act...

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Bibliographic Details
Published in:Russian chemical bulletin 2020-12, Vol.69 (12), p.2270-2273
Main Authors: Pokidova, T. S., Emel’yanova, N. S.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Inorganic Chemistry
Organic Chemistry
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Summary: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.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-020-3044-8