Abstract
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 b-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.
Keywords
bond dissociation enthalpy,
CBS-4m,
free radicals,
lignin model compounds,
pyrolysis
Citation
Elder, Thomas. 2010. A computational study of pyrolysis reactions of lignin model compounds. Holzforschung 64:435-440.