Jiang Xiaoyan, Lu Qiang, Dong Xiaochen, Chen Chen, Dong Changqing
Sheng Wu Gong Cheng Xue Bao. 2015 Oct;31(10):1512-9.
To understand the pyrolysis mechanism of lignin with α-O-4 linkage, 4-(3-hydroxy-1-phenoxypropyl)-phenol was selected as an α-O-4 type lignin dimer model compound, and its pyrolysis process was studied by density functional theory with M06-2X method at 6-31+G (d,p) level. Equilibrium geometries of the reactant, intermediates, transition states and products were fully optimized. The activation energies in each pyrolysis pathway were calculated. The dimer decomposed mainly through the homolytic cleavage and concerted decomposition of the C(α)-O linkage. Pyrolytic products mainly included various phenolic compounds such as phenol, 4-methylphenol, 4-vinylphenol and p-coumaryl alcohol, as well as light compounds such as ethanol, methanol and formaldehyde. Pyrolytic depolymerization process has its potential in biomass-based fuels.
为了解具有α-O-4键连接的木质素的热解机理，选择4-(3-羟基-1-苯氧基丙基)-苯酚作为α-O-4型木质素二聚体模型化合物，并采用密度泛函理论的M06-2X方法在6-31+G(d,p)水平上研究其热解过程。对反应物、中间体、过渡态和产物的平衡几何结构进行了充分优化。计算了各热解途径的活化能。该二聚体主要通过C(α)-O键的均裂和解协同分解进行分解。热解产物主要包括各种酚类化合物，如苯酚、4-甲基苯酚、4-乙烯基苯酚和对香豆醇，以及轻质化合物，如乙醇、甲醇和甲醛。热解解聚过程在生物质基燃料方面具有潜力。
