Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted β-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free radicals with a closed-shell dilignol are dominated by structures in which extensive electron delocalization occurs.
Holzforschung - International Journal of the Biology, Chemistry, Physics and Technology of Wood – de Gruyter
Published: Jun 1, 2010
Keywords: bond dissociation enthalpy; CBS-4m; free radicals; lignin model compounds; pyrolysis
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