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Kinetics of the Reductive Amination of 1-Undecanal in Thermomorphic Multicomponent System
Chemical Engineering Science ( IF 4.7 ) Pub Date : 2021-02-01 , DOI: 10.1016/j.ces.2020.116187
Sabine Kirschtowski , Froze Jameel , Matthias Stein , Andreas Seidel-Morgenstern , Christof Hamel

Abstract The homogenously rhodium-catalyzed reductive amination reaction of 1-undecanal was performed in two solvent systems to provide a building block for the kinetic description of the industrially relevant hydroaminomethylation. Therefore, the reductive amination was analyzed in detail by experimental, computational and simulations studies. Initially, a network analysis was carried out, which allowed a kinetic modeling including water influence. Thermodynamic data provided by Density Functional Theory calculations enabled a detailed analysis of the dependence of thermodynamic and kinetic parameters on reaction conditions. Thus, the number of free parameters that had to be determined by kinetic experiments was significantly reduced. Partial pressure, composition of the solvents, temperature as well as water influence were studied by performing dynamic experiments. Simulation results with estimated parameters were found to be in good agreement with experiments. The kinetic model allows further process development and optimization as well as the kinetic description of the hydroaminomethylation by coupling hydroformylation and reductive amination.

中文翻译:

1-十一醛在热形多组分体系中还原胺化的动力学

摘要 1-十一醛的均相铑催化还原胺化反应在两种溶剂体系中进行,为工业相关氢氨甲基化的动力学描述提供了基础。因此,通过实验、计算和模拟研究详细分析了还原胺化。最初,进行了网络分析,允许进行包括水影响在内的动力学建模。密度泛函理论计算提供的热力学数据可以详细分析热力学和动力学参数对反应条件的依赖性。因此,必须通过动力学实验确定的自由参数的数量显着减少。分压、溶剂组成、通过动态实验研究了温度和水的影响。发现具有估计参数的模拟结果与实验非常吻合。动力学模型允许进一步的工艺开发和优化以及通过耦合加氢甲酰化和还原胺化反应的加氢氨基甲基化的动力学描述。
更新日期:2021-02-01
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