Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals.
Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals.
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DOI：
10.1021/jp207641g
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发表时间：
2011-10
期刊：
影响因子：
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通讯作者：
Gang Liu;Jianming Wu;Igor Ying Zhang;Zhe-ning Chen;Yong-wang Li;Xin Xu
中科院分区：
文献类型：
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作者：
Gang Liu;Jianming Wu;Igor Ying Zhang;Zhe-ning Chen;Yong-wang Li;Xin Xu
最近，5-氯甲基糠醛（CMF）被提议作为将碳水化合物材料转化为有用的有机商品的核心中间体。在目前的工作中，我们使用高精度 G4 理论和几种最先进的密度泛函理论 (DFT) 方法（例如 X1、M06-2X、B2PLYP-D 和 XYG3）计算了从 CMF 转化为水中的 5-羟甲基糠醛 (HMF) 和乙酰丙酸 (LA) 以及生物燃料 5-乙氧基甲基糠醛 (EMF) 和乙酰丙酸 (LA) 的热化学。酒精中的乙酰丙酸乙酯 (EL)。人们提出了新的反应机制，补充了公认的 Horvat 机制。 DFT 方法的评估表明 XYG3 是生物质相关热化学计算的可行方法。
Recently, 5-chloromethylfurfural (CMF) was proposed as a central intermediate in the conversion of carbohydrate-based material into useful organic commodities. In the present work, we have calculated the thermochemistry using the highly accurate G4 theory and several state-of-art density functional theory (DFT) methods (e.g., X1, M06-2X, B2PLYP-D, and XYG3) for the conversion from CMF to 5-hydroxymethylfurfural (HMF) and levulinic acid (LA) in water, and that to biofuels 5-ethoxymethylfurfural (EMF) and ethyllevulinate (EL) in alcohol. New reaction mechanisms have been proposed, which complement the well-recognized Horvat mechanisms. The assessment of DFT methods suggested that XYG3 be a viable method for biomass related thermochemistry calculations.