Article ID Journal Published Year Pages File Type
5382382 Chemical Physics Letters 2012 6 Pages PDF
Abstract
► Pyrolysis of phenethyl phenyl ether, a β-O-4 model compound for lignin. ► Kinetic Monte Carlo based on DFT rate and equilibrium constants. ► α/β-Product selectivity agrees qualitatively with experiment. ► New carbon-carbon phenyl shift reaction identified as part of the mechanism.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Kinetic simulation of the thermal degradation of phenethyl phenyl ether, a model compound for the β-O-4 linkage in lignin
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