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Bond dissociation energies of lignin–carbohydrate complexes
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DOI：10.1039/D5FD00045A.png)
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Abstract
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Lignin–carbohydrate complexes; in which lignin and polysaccharides are directly connected; have been identified and extensively analyzed. To date; however; the origin of these structures has not been unequivocally established. That notwithstanding; it has been found that delignification; whether by conventional pulping and bleaching processes or in the biorefinery context; is effected by the presence of lignin–carbohydrate complexes. Using density functional theory calculations; the current work has evaluated the thermodynamics of bond dissociation as a function of structure and chemical composition. Among the lignin–carbohydrate complexes that have been identified; the homolytic bond dissociation energy is highest for the α-benzyl ethers and γ-ester; with phenyl glycosides being markedly less endothermic. This is consistent with observations on the recalcitrance of these compounds. Heterolytic cleavage reactions of the α-benzyl ethers are less endothermic; due to water solvation of the ions. The latter observation may provide support for the proposed homolytic cleavage reaction; since if heterolysis were operative; the α-benzyl ethers would not exhibit the level of recalcitrance that is observed experimentally.
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