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首页> 外文期刊>RSC Advances >A quantum chemical study on the mechanism and energetics of the direct esterification, thioesterification and amidation of 1-hydroxy-3-methyl-3-phospholene 1-oxide
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A quantum chemical study on the mechanism and energetics of the direct esterification, thioesterification and amidation of 1-hydroxy-3-methyl-3-phospholene 1-oxide

机译：直接酯化，硫代胺酯化和酰胺酰胺的机理和能量学的量子化学研究

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The direct esterification of 1-hydroxy-3-methyl-3-phospholene 1-oxide ( 1 ) with 1-butanol is an interesting model, as it fails to occur upon conventional heating, but does, however, take place upon microwave (MW) irradiation. To be able to explain this phenomenon, high level quantum chemical calculations were carried out, considering all relevant intermolecular interactions and applying the explicit and implicit solvent model. The precise energetics (thermodynamic and kinetic data) were in accordance with our experimental observations, and on this basis, we could explain the beneficial effect of MW irradiation. The direct thioesterification and amidation of hydroxy-phospholene oxide 1 , occurring only with incomplete conversions under MW irradiation, were also evaluated.
机译：1-羟基-3-甲基-3-磷烯1-氧化物（1）的直接酯化用1-丁醇是一个有趣的模型，因为它不能在常规加热时发生，但是，在微波上发生（MW ）辐照。为了能够解释这种现象，考虑到所有相关的分子间相互作用并应用明确和隐含溶剂模型进行高水平量子化学计算。精确的能量学（热力学和动力学）符合我们的实验观察，在此基础上，我们可以解释MW辐照的有益效果。还评价了仅在MW照射下发生不完全转化的羟基 - 磷烯氧化物1的直接硫酯化和胺化。

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