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首页> 外文期刊>Chemistry: A European journal >Mechanistic Investigation of Molybdate-Catalysed Transfer Hydrodeoxygenation
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Mechanistic Investigation of Molybdate-Catalysed Transfer Hydrodeoxygenation

机译：钼酸盐催化转移加氢脱氧的机理研究

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The molybdate-catalysed transfer hydrodeoxygenation (HDO) of benzyl alcohol to toluene driven by oxidation of the solvent isopropyl alcohol to acetone has been investigated by using a combination of experimental and computational methods. A Hammett study that compared the relative rates for the transfer HDO of five para-substituted benzylic alcohols was carried out. Density-functional theory (DFT) calculations suggest a transition state with significant loss of aromaticity contributes to the lack of linearity observed in the Hammett study. The transfer HDO could also be carried out in neat PhCH2OH at 175 degrees C. Under these conditions, PhCH2OH underwent disproportionation to yield benzaldehyde, toluene, and significant amounts of bibenzyl. Isotopic-labelling experiments (using PhCH2OD and PhCD2OH) showed that incorporation of deuterium into the resultant toluene originated from the position of benzyl alcohol, which is in line with the mechanism suggested by the DFT study.
机译：结合实验和计算方法，研究了由溶剂异丙醇氧化为丙酮驱动的钼酸钼催化的苄醇向甲苯的转移加氢脱氧（HDO）。进行了一项Hammett研究，比较了五种对位取代的苄醇的HDO转移相对速率。密度泛函理论（DFT）的计算表明，具有严重的芳香性损失的过渡态会导致在Hammett研究中观察到的线性度不足。 HDO的转移也可以在175°C的纯PhCH2OH中进行。在这些条件下，PhCH2OH发生歧化，生成苯甲醛，甲苯和大量的联苄。同位素标记实验（使用PhCH2OD和PhCD2OH）表明，氘到苯中的氘掺入是从苯甲醇的位置开始的，这与DFT研究提出的机理是一致的。

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