Operando Infrared Spectroscopy Study of Iron-Catalyzed Hydromagnesiation of Styrene: Explanation of Nonlinear Catalyst and Inhibitory Substrate Dependencies
Operando Infrared Spectroscopy Study of Iron-Catalyzed Hydromagnesiation of Styrene: Explanation of Nonlinear Catalyst and Inhibitory Substrate Dependencies
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DOI：
10.1021/acs.organomet.9b00492
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发表时间：
2019-10
期刊：
影响因子：
2.8
通讯作者：
J. A. Rogers;Brian V. Popp
中科院分区：
文献类型：
--
作者：
J. A. Rogers;Brian V. Popp
本文报道了铁催化苯乙烯氢磁化反应的红外光谱研究。通过初始速率测量和观测速率测量进行的动力学研究表明，铁催化剂以及牺牲格氏试剂和苯乙烯具有复杂的浓度依赖关系。使用复杂路径模拟器(COPASI)进行的数值分析导致了一个12步机制的识别，该机制在各种反应条件下准确地再现了实验时间过程数据。使用流体磁化机制的预测揭示了观测到的动力学复杂性的起源。
A mechanistic study of iron-catalyzed hydromagnesiation of styrene using operando infrared spectroscopy is reported. Kinetic investigation by both initial and observed rate measurements indicates complex concentration dependencies on the iron catalyst as well as sacrificial Grignard reagent and styrene. Numerical analysis using COmplex PAthway Simulator (COPASI) led to the identification of a 12 step mechanism that accurately reproduces experimental timecourse data over a wide variety of reaction conditions. Predictions using the hydromagnesiation mechanism reveal the origins of the observed kinetic complexity.