Quantum Chemical Modelling of Hemicellulose Fast Pyrolysis: β-D-xylopyranose as a Structural Motif

The aim of this research is to investigate the pyrolytic reactivity of hemicellulose, specifically focusing on β-D-xylopyranose (xylose), as it is a significant component of hemicellulose. Quantum chemistry-based computational techniques, such as density functional theory, post Hartree-Fock methods, and composite schemes, were employed to evaluate the potential energy surfaces for the initial steps of xylose thermal degradation pathways. Conformational analysis of minima and transition states was carried out in order to obtain molecular structure guesses for global minima. To compare the accuracy of this study against other approaches, reference data was obtained from “cheap” composite schemes. In addition, the Arrhenius parameters were derived by fitting rate coefficients computed using transition state theory. These findings are beneficial and will be utilized in developing a kinetic model scheme in the near future.