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A computational study of pyrolysis reactions of lignin model compounds

Informally Refereed

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.
Citations
https://www.fs.usda.gov/research/treesearch/36249