Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions.

A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time. A mechanism based on unimolecular concerted reactions is elaborated in a comprehensive way. Elementary reactions, such as dehydrations, retro-aldol, retro Diels-Alder, retro-ene, glycosidic bond fissions, isomerizations, etc.