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Innovative green approach for the synthesis of benzyl cinnamate using Brønsted acidic ionic liquid: experimental and quantum chemical calculation

文献类型： 外文期刊

作者： Zhang, Xingzhen 1 ; Tian, Liya 2 ; Qiao, Xing 2 ; Zheng, Xueao 1 ; Zhang, Lixia 3 ; Chen, Qiansi 1 ; Sun, Shangde 2 ;

作者机构： 1.CNTC, Zhengzhou Tobacco Res Inst, Cuizhu Rd 6, Zhengzhou 450001, Henan, Peoples R China

2.Henan Univ Technol, Sch Food Sci & Engn, Lipid Technol & Engn, Lianhua Rd 100, Zhengzhou 450001, Henan, Peoples R China

3.Henan Acad Agr Sci, Res Ctr Agroprod Proc, Zhengzhou 450002, Henan, Peoples R China

关键词： Cinnamate-based flavor esters; Br & oslash;nsted acidic ionic liquid; Kinetic and thermodynamic analysis; Quantum chemical calculation

期刊名称：SUSTAINABLE CHEMISTRY AND PHARMACY （ 影响因子：5.8； 五年影响因子：5.9 ）

ISSN：

年卷期： 2025 年 46 卷

页码：

收录情况： SCI

摘要： Benzyl cinnamate, a versatile molecule, is widely used as a flavoring agent in food and a functional ingredient in pharmaceutical formulations. However, achieving it sustainable production remains a significant challenge. This study developed a novel green and sustainable approach for benzyl cinnamate synthesis via Br & oslash;nsted acidic ionic liquids (BAILs) under mild-temperature solvent-free conditions. Comparative evaluation of six Br & oslash;nsted acidic ionic liquids (BAILs) revealed 1-butylsulfonic-3-methylimidazolium trifluoromethane-sulfonate ([BSO3HMIM]OTF) as the most effective catalyst, achieving 95.6 % benzyl cinnamate yield under optimized parameters: cinnamic acid/benzyl alcohol 1:20 (mol/mol), [BSO3HMIM]OTF dosage 18 wt% (relative to total substrates), reaction temperature 55 degrees C, and 150 rpm agitation over 15 h. Remarkably, the [BSO3HMIM]OTF demonstrated excellent reusability and stability after 4 consecutive cycles. Kinetic analysis indicated an activation energy (Ea) of 26.23 kJ mol- 1, while thermodynamic parameters were Delta H = 27.88 kJ mol- 1, Delta S = -136.39 J mol- 1 & sdot;K- 1, Delta G = 71.93 kJ mol- 1, respectively. Density functional theory calculation elucidated and validated the BALs-catalytic process catalytic mechanism at molecular level. Besides, the thermal stability and melting properties of final product benzyl cinnamate were evaluated. This investigation established an innovative green, sustainable and eco-efficient protocol for benzyl cinnamate production, offering a new perspective for industrial-scale synthesis of cinnamate-based flavor esters.

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