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首页> 外文期刊>Chemistry: A European journal >How a Thermally Unstable Metal Hydrido Complex Can Yield High Catalytic Activity Even at Elevated Temperatures
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How a Thermally Unstable Metal Hydrido Complex Can Yield High Catalytic Activity Even at Elevated Temperatures

机译：热不稳定金属氢化物配合物如何即使在高温下也能产生高催化活性

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摘要

Despite their instability in ethereal solvents, organotitanium hydride catalysts are successfully employed in catalysis at moderate to high temperatures (110 degrees C), even in the presence of alcohols. It is shown computationally (bond dissociation energy (BDE) analysis and energetic profile for regeneration) and experimentally (EPR studies and kinetic studies), with the specific example of hydrodefluorination (HDF), that despite the long standing belief, regeneration of Ti-H bonds from Ti-F bonds using silanes is endergonic. The resulting low concentration of Ti-H species is crucial for the catalytic stability of those systems. The resting state in the catalysis is a Ti-F species. The most promising silanes for regeneration are not the ones that have the strongest Si-F bond, but the ones that show the largest difference in Si-F and Si-H BDEs.
机译：尽管它们在醚溶剂中不稳定，但有机钛氢化物催化剂已成功地用于中等至高温（110摄氏度）的催化，甚至在存在醇的情况下。通过计算（键离解能（BDE）分析和再生的能量分布）和实验（EPR研究和动力学研究）以及加氢脱氟化氢（HDF）的具体例子表明，尽管长期以来人们一直相信Ti-H的再生使用硅烷的Ti-F键中的键为endergonic。所产生的低浓度的Ti-H物质对于这些系统的催化稳定性至关重要。催化中的静止状态是Ti-F物质。用于再生的最有希望的硅烷不是具有最强Si-F键的硅烷，而是在Si-F和Si-H BDE中显示出最大差异的硅烷。

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