Molecular and Kinetic Modeling of Levoglucosan Pyrolysis

Because of the importance of biomass pyrolysis, much needs to be learned about the chemical mechanisms of these processes. An understanding of this chemistry will lead to improvements in biomass-based processes, an appreciation of the environmental impact of forest fires and the factors controlling the composition of cigarette smoke. We have used molecular modeling and kinetic modeling techniques to investigate the pyrolysis of levoglucosan, an important product of cellulose pyrolysis. We have calculated the energies of products of concerted elimination reactions using density functional theory (B3LYP) and used estimated kinetic parameters to investigate the possible role of these reactions. Our modeling results qualitatively agree with the results of earlier mass spectrometric measurements.