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采用密度泛函理论方法 B3LYP/6-31G(d,p),对β-O-4型木质素二聚体模化物的热解反应机理进行了量子化学理论研究.提出了三种可能的热解反应途径:Cβ-O键均裂的后续反应、Cα-Cβ键均裂的后续反应以及协同反应.计算了各热解反应途径的标准动力学参数,分析了各种主要热解产物的形成演化机理.计算结果表明,β-O-4型模化物中Cβ-O的键离解能最低,其次是Cα-Cβ的.Cβ-O键均裂的后续反应和协同反应路径(3)是主要的反应路径,而Cα-Cβ键均裂的后续和协同反应路径(1)和(2)是热解过程中主要的竞争反应路径.
The pyrolysis reaction mechanism of β-O-4-type lignin dimer was investigated by using density functional theory (B3LYP / 6-31G (d, p)) quantum chemical theory. Three possible hot Reaction pathways: follow-up reaction of Cβ-O cleavage, subsequent reaction of Cα-Cβ cleavage, and synergistic reaction.The standard kinetic parameters of each pyrolysis reaction pathway were calculated and the formation of various major pyrolysis products The results show that the bond dissociation energy of Cβ-O in β-O-4 type molds is the lowest, followed by Cα-Cβ. The subsequent reaction and synergistic reaction path (3) of Cβ-O bond cleavage are the major The subsequent and synergistic reaction pathways (1) and (2), in which the Cα-Cβ bonds are both cleaved, are the main competitive reaction pathways in the pyrolysis process.