Lignin consists of various aryl ethers, irregularly connected by a variety of linkages creating a complex structural network. We predict dissociation tendencies of a diverse set of lignin linkages encompassing 65 lignin model compounds. We calculate the bond dissociation energies (BDE) of ether and C-C linkages in these compounds using the density functional theoretical approach. The model compounds were selected with different linkages containing key substitutions on the arene rings and on the linkage aliphatic carbons that might significantly affect the ether and C-C linkages. We show that how the magnitudes of the ether and C-C linkage bond strengths are influenced by the nature and location of these substitutions. We have also examined the oxidative catalysis of lignin model compounds containing �-1 and �-O-4 linkages that results in cation radicals through a single electron transfer mechanism. Finally, we investigate dissociation tendencies of phenolic ester crosslinks that connect lignin to polysaccharides

Overcoming the lignin barrier: Dissociation tendencies of a diverse set of lignin linkages

243rd National Meeting (2012)

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