HOMOLYTIC BOND DISSOCIATION ENERGIES IN LIGNIN MODEL COMPOUNDS. β-O-4 AND α-O-4 ETHERS | Journal...

Understanding and being able to manage the chemical routes by which lignin is converted into fuels or usable chemicals is critical for constructing industrial systems for lignin conversion. The use of heats of formation of both lignin model compounds and their radical products has been crucial to this work in characterising these mechanistic preferences, as are careful estimations of bond dissociation energies. Based on known values for temperatures of formation of suitable free radicals and heats of formation for model molecules, a simple and accessible approach for estimating bond dissociation energy in lignin model compounds is given. These energies are in good agreement with those found by more complex approaches, such as quantum chemistry methods. The inclusion of substituents in aromatic nuclei and in the -position of a side chain causes only a minor change in the C-C bond dissociation energy (about 20 kJ mol-1).

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