Reaction Network Database for Fast Pyrolysis of Vanillyl Alcohol Based on Molecular Wavefunction Descriptors
Lignin pyrolysis is a promising route for sustainable production of high-value phenolic chemicals, yet the intricate radical reaction network remains a major bottleneck to optimizing product selectivity. This work constructs a standardized DFT computational database that systematically describes the fast pyrolysis of vanillyl alcohol at 823.15 K. The database features three key components: primary reaction pathways, thermodynamic energy barriers, and atomic-level electronic fingerprints. The dataset covers primary reaction pathways, secondary rearrangements, and both global and local reactivity indices of key intermediates. Notably, it innovatively integrates electronic-structure fingerprints, filling the gap in reaction-network–electronic-property correlation data. Standardized computational workflows and rigorous quality control ensure accuracy, consistency, and reproducibility. The public release of this dataset provides a reliable theoretical benchmark for mechanistic studies of lignin pyrolysis and offers foundational data support for rational design of new catalysts and refinement of reaction kinetic models. Ultimately, this database not only provides an important reference for data-driven catalyst development but also lays a theoretical foundation for precise regulation of lignin depolymerization.