Journal
ENERGY & FUELS
Volume 27, Issue 8, Pages 4785-4790Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ef401026g
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The initial steps in the thermal degradation of dibenzodioxocin, a relatively recently discovered seven-membered-ring linkage in lignin, have been evaluated using density functional calculations. The bond dissociation enthalpy of the various ring-opening reactions is closely related to the delocalization of the unpaired electrons in the products. It also appears as if these are barrierless reactions.
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