The Formation of Covalent Linkages in Lignocellulosic Biomass via the Oxocarbenium Intermediate.

ABSTRACT: Understanding the formation of lignin-carbohydrate complex (LCC) linkages in lignocellulosic biomass (LCB) is crucial because these interactions contribute to plant recalcitrance. Herein, a new mechanism for LCC linkage formation, based on the formation of the oxocarbenium intermediate, is explored. We applied density functional theory to monosaccharides and monolignol molecules serving as models for LCB. Mannopyranose, xylopyranose, arabinofuranose, and glucopyranuronic acid were used for hemicellulose; p-coumaryl alcohol, coniferyl alcohol, and sinapyl alcohol were employed for lignin. Computations without explicit water molecules predict the stable formation of glycosidic bonds between all lignin and sugar models, with some exceptions. Including explicit water molecules showed that, for

SUBMITTER: Romero-Montalvo E 

PROVIDER: S-EPMC12931478 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature