The conversion of glycerol to epichlorohydrin (GTE) is of great interest because the product is widely used in plastics, rubbers and adhesives, and also contributes to the disposal of the reactant glycerol, a major by-product in biodiesel production. Here we find effective catalysis by small gold clusters for the GTE reaction in water with an enhanced selectivity towards the desired product. Along with natural bond orbital (NBO) analysis rationalizing the donor–acceptor charge-transfer interactions, we illustrate the mechanism for bond activation in the reactants and intermediates over gold cluster catalysts, and present thermodynamically and kinetically favoured reaction pathways for dehydrochlorination in GTE processes.

中文翻译：

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小金团簇催化甘油向表氯醇的转化

甘油向表氯醇（GTE）的转化倍受关注，因为该产品广泛用于塑料，橡胶和胶粘剂中，并且还有助于处理反应物甘油，这是生物柴油生产中的主要副产品。在这里，我们发现小型金簇对水中的GTE反应具有有效的催化作用，对所需产物的选择性提高了。结合自然键轨道（NBO）分析合理化了供体-受体电荷转移相互作用，我们说明了金簇催化剂上反应物和中间体中键活化的机理，并提供了热力学和动力学上有利的GTE流程中脱氯化氢的反应途径。