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Title: A computational study of pyrolysis reactions of lignin model compounds
Author: Elder, Thomas;
Source: Holzforschung 64:435-440
Publication Series: Scientific Journal (JRNL)
Description: 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
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Elder, Thomas. 2010. A computational study of pyrolysis reactions of lignin model compounds. Holzforschung 64:435-440.
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