title: Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals.
abstract: 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.
authors: The State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, People's Republic of China.
authors: Gang
authors: G
authors: Liu
authors: Jianming
authors: J
authors: Wu
authors: Igor Ying
authors: IY
authors: Zhang
authors: Zhe-Ning
authors: ZN
authors: Chen
authors: Yong-Wang
authors: YW
authors: Li
authors: Xin
authors: X
authors: Xu
mesh_terms: D005662:Furaldehyde / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry; D015394:Molecular Structure; D011789:Quantum Theory; D013696:Temperature
chemical_list: C545952:5-(chloromethyl)furfural; D005662:Furaldehyde