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首页> 外文期刊>Catalysis Today >Theoretical study on the reaction mechanisms of the aldol-condensation of 5-hydroxymethylfurfural with acetone catalyzed by MgO and MgO+
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Theoretical study on the reaction mechanisms of the aldol-condensation of 5-hydroxymethylfurfural with acetone catalyzed by MgO and MgO+

机译：MgO和MgO +催化5-羟甲基糠醛与丙酮的醛醇缩合反应机理的理论研究

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摘要

The reaction mechanisms and the turnover frequencies of the aldol-condensation of 5-hydroxymethylfurfural (HMF) with acetone catalyzed by the neutral MgO and the cationic MgO+ have been theoretically investigated at B3LYP/6-311++G(d,p) level, using the polarizable continuum model in aqueous solution at the temperature of 326K. The aldol-condensation of HMF with acetone catalyzed by the neutral MgO or the cationic MgO+ is thermodynamically favorable. The reaction mechanism involves the crucial reaction steps of H-shift and C-C bond formation, while the rate-determining step is concerned to the H-shift. The Lewis acidity of the cationic MgO+ makes it exhibit better catalytic performance than the neutral MgO. Water, as a bridge in the H-shift, interacts with both the neutral MgO and the cationic MgO+ moieties, leading to the Bronsted basicity, and then promoting the catalytic performance both of the neutral MgO and the cationic MgO+. Both the Lewis acidity and Bronsted basicity of active sites can enhance the catalytic performance in the aldol-condensation of HMF with acetone. (C) 2014 Elsevier B.V. All rights reserved.
机译：理论上研究了B3LYP / 6-311 ++ G（d，p）水平下中性MgO和阳离子MgO +催化5-羟甲基糠醛（HMF）与丙酮的醛醇缩合反应的机理和周转频率，在326K温度下在水溶液中使用可极化连续体模型。中性MgO或阳离子MgO +催化HMF与丙酮的醛醇缩合在热力学上是有利的。反应机理涉及H-移位和C-C键形成的关键反应步骤，而速率确定步骤与H-移位有关。阳离子MgO +的路易斯酸度使其比中性MgO表现出更好的催化性能。水作为H位移的桥，与中性MgO和阳离子MgO +部分相互作用，导致布朗斯台德碱度，然后促进中性MgO和阳离子MgO +的催化性能。活性位点的路易斯酸度和布朗斯台德碱性都可以增强HMF与丙酮的醛醇缩合反应的催化性能。 （C）2014 Elsevier B.V.保留所有权利。

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