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利用密度泛函理论方法,对Na~+、K~+作用下的β-O-4型木质素二聚体模型化合物(2-[2-(4-甲氧基苯基)乙氧基]-苯甲醚)的热解路径进行了计算。结果表明,Na~+和K~+易与模型化合物的含氧官能团结合,从而影响C_α-C_β和C_β-O的键长和键解离能。在热解过程中,Na~+和K~+能促进C_β-O键均裂和协同断裂反应,抑制C_α-C_β键均裂反应;从而对2-羟基苯甲醛的生成有抑制作用,而对其他产物(1-乙基-4-甲氧基苯、1-甲氧基-4-乙烯基苯、2-甲氧基苯酚、邻苯二酚)的生成有促进作用。
The density functional theory (DFT) method was used to study the effects of Na ~ +, K ~ + on the formation of β-O-4 lignin dimer model compounds (2- [2- (4- methoxyphenyl) ethoxy] - anisole) pyrolysis route was calculated. The results showed that Na ~ + and K ~ + were easily bound to the oxygen-containing functional groups of the model compounds, which affected the bond length and bond dissociation energies of C_α-C_β and C_β-O. During the pyrolysis process, Na ~ + and K ~ + can promote the homogeneity and synergistic cleavage of C_β-O bond and inhibit the cleavage of C_α-C_β bond, which can inhibit the formation of 2-hydroxybenzaldehyde. Other products (1-ethyl-4-methoxy benzene, 1-methoxy-4-vinyl benzene, 2-methoxyphenol, catechol) to promote the formation.