(639h) Pericyclic Reactions in Xylose Pyrolysis and Implications for Xylan Pyrolysis
- Conference: AIChE Annual Meeting
- Year: 2017
- Proceeding: 2017 Annual Meeting
- Group: Topical Conference: Thermal Deconstruction of Biomass
- Time: Wednesday, November 1, 2017 - 6:00pm-8:00pm
Reactions were considered proceeding from the five major isomer structures of xylose. Both four- and six-centered pericyclic transition states were investigated. Quantum-chemistry modeling was carried out using the Gaussian 09 software package. Initial structure exploration and optimization were carried out using DFT methods at a B3LYP/6-311++G(d,p) level of theory. Additional refinement of stable species and transition states was then carried out using the compound method CBS-QB3. Reaction rate constants were calculated for significant reactions using Mesmer master equation code. Over 200 transition states were discovered for reactions initiating directly from xylose, including a class of ring contraction reactions believed to be novel. Additional investigation was performed on xylose structures acetylated at various positions on the ring to account for reactions of acetylated monomer units in hemicellulose varieties such as xylans. Reaction types identified in xylose were then applied to model compounds, such as xylobiose, to evaluate their effect in the chemistry of xylan chains by analogy. The ability of water or neighboring alcohol functional groups to act catalytically in these reactions was also simulated due to their potential interactions with these reactions in condensed phases.
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