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Kinetic parameters of the concerted decomposition of alkyl-substituted cyclohexene derivatives
Russian Chemical Bulletin ( IF 1.7 ) Pub Date : 2020-12-01 , DOI: 10.1007/s11172-020-3044-8
T. S. Pokidova , N. S. Emel’yanova

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.

中文翻译:

烷基取代环己烯衍生物协同分解的动力学参数

各种结构环己烯协同分解的动力学和热力学参数通过两种方法计算:三相交抛物线法和量子化学模型(混合密度泛函理论B3LYP方法和6-311++G**基本集) . 首次测定了九个分解反应的活化能、速率常数和焓。两种独立方法计算的环己烯分解参数相互吻合。
更新日期:2020-12-01
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