Background

As one of the most important modified products of rosin, rosin glyceride was widely used in many aspects. However, the preparation of rosin glyceride is always unfriendly due to the use of liquid catalyst, such as H₂SO₄ and H₃PO₄.

Methods

The rosin glyceride with low acid value was synthesized in vacuum conditions using a novel Lewis acidic ionic liquid 1–butyl–3–methylimidazolium chloroscandinate[BuMeim][Sc₂Cl₇] as catalyst. The [BuMeim][Sc₂Cl₇] is of excellent catalytic activity and stability. The efficient catalytic activity was studied via the combined Density Functional Theory (DFT) and experimental conditions.

Significant findings

The DFT proved the free energy of the esterification could reach to 31.6 Kcal/mol, which illuminates that the excellent coordination of the anions and cations in the [BuMeim][Sc₂Cl₇] greatly reduces the reaction energy barrier and promotes the efficient progress of the reaction. As a result, [BuMeim][Sc₂Cl₇] is a good catalyst for the esterification of rosin and glycerol to prepare rosin glyceride. Furthermore, [BuMeim][Sc₂Cl₇] could be a potential catalysts for the other esterification.

中文翻译：

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新型稀土路易斯酸性离子液体催化松香与甘油高效酯化反应进展及机理研究

背景

作为松香最重要的改性产品之一，松香甘油酯在许多方面得到了广泛的应用。然而，由于使用液体催化剂，如H ₂ SO ₄和H ₃ PO ₄，松香甘油酯的制备总是不友好的。

方法

以新型路易斯酸性离子液体1-丁基-3-甲基咪唑鎓氯钪酸[BuMeim][Sc ₂ Cl ₇ ]为催化剂，在真空条件下合成了低酸值的松香甘油酯。[BuMeim][Sc ₂ Cl ₇ ]具有优异的催化活性和稳定性。通过结合密度泛函理论（DFT）和实验条件研究了有效的催化活性。

重要发现

DFT证明酯化反应的自由能可达31.6 Kcal/mol，说明[BuMeim][Sc ₂ Cl ₇ ]中阴阳离子的良好配位大大降低了反应能垒，促进了反应的高效进行。的反应。因此，[BuMeim][Sc ₂ Cl ₇ ]是松香与甘油酯化制备松香甘油酯的良好催化剂。此外，[BuMeim][Sc ₂ Cl ₇ ] 可能是其他酯化反应的潜在催化剂。