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甘油与乙酸酯化反应的实验与计算相结合的研究

A combined experimental and computational study of the esterification reaction of glycerol with acetic acid.

作者信息

Bedogni Gabriel Alejandro, Padró Cristina Liliana, Okulik Nora Beatriz

机构信息

Departamento de Ciencias Básicas y Aplicadas, Universidad Nacional del Chaco Austral, Cdte. Fernández 755, Pcia, 3700, Roque Sáenz Peña, Chaco, Argentina.

出版信息

J Mol Model. 2014 Apr;20(4):2167. doi: 10.1007/s00894-014-2167-y. Epub 2014 Mar 16.

DOI:10.1007/s00894-014-2167-y
PMID:24633772
Abstract

This work describes theoretical and experimental studies on glycerol esterification to obtain acetins focusing on the obtained isomers. The reaction of glycerol with acetic acid was carried out on Amberlyst 36 wet. Density functional theory calculations on the level of M06-2X functional and 6-311+G(d,p) basis set are carried out and the most stable structures of the reactants and products are located by considering a large number of conformers. The thermodynamics is discussed in terms of the calculated reaction Gibbs free energy. The AIM theory was used to characterize reactants and products. The glycerol esterification with acetic acid is found to be thermodynamically favored, with exothermal property. These agree well with experiments and allow us to explain the relative selectivity of products.

摘要

这项工作描述了关于甘油酯化以获得醋酸甘油酯的理论和实验研究，重点关注所得到的异构体。甘油与乙酸的反应在湿的Amberlyst 36上进行。在M06 - 2X泛函和6 - 311 + G(d,p)基组水平上进行了密度泛函理论计算，并通过考虑大量构象异构体确定了反应物和产物的最稳定结构。根据计算得到的反应吉布斯自由能对热力学进行了讨论。采用AIM理论对反应物和产物进行了表征。发现甘油与乙酸的酯化反应在热力学上是有利的，具有放热性质。这些与实验结果吻合良好，并使我们能够解释产物的相对选择性。

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1
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本文引用的文献

1
Determination of the composition of acetylglycerol mixtures by (1)H NMR followed by GC investigation.通过核磁共振氢谱（¹H NMR）测定乙酰甘油混合物的组成，随后进行气相色谱（GC）分析。
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甘油的单、二和三叔丁基醚。一项分子光谱研究。
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Computational analysis of the potential energy surfaces of glycerol in the gas and aqueous phases: effects of level of theory, basis set, and solvation on strongly intramolecularly hydrogen-bonded systems.气相和水相中甘油势能面的计算分析：理论水平、基组和溶剂化对强分子内氢键体系的影响。
J Am Chem Soc. 2001 Nov 28;123(47):11743-54. doi: 10.1021/ja011785r.
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