@article{seshadri_westmoreland_2016, title={Roles of hydroxyls in the noncatalytic and catalyzed formation of levoglucosan from glucose}, volume={269}, ISSN={["1873-4308"]}, DOI={10.1016/j.cattod.2015.10.033}, abstractNote={Hydroxyl groups in the simple cyclic sugar β-d-glucose are key to its formation of bicyclic levoglucosan, whether by unimolecular reaction or by catalysis through external hydroxyls or acid molecules. Computational-quantum chemistry calculations of transition states are conducted with substitutions of NH2 and CH3 for OH, which reveal the role of lone pairs on the oxygen; with explicit water molecules or implicit water-solvation models, which show the mixed impact of hydrogen bonding; and with Brønsted acid molecules, which relate acid strength to decreased enthalpy of activation.}, journal={CATALYSIS TODAY}, publisher={Elsevier BV}, author={Seshadri, Vikram and Westmoreland, Phillip R.}, year={2016}, month={Jul}, pages={110–121} }
 @article{seshadri_westmoreland_2012, title={Concerted Reactions and Mechanism of Glucose Pyrolysis and Implications for Cellulose Kinetics}, volume={116}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp3085099}, DOI={10.1021/jp3085099}, abstractNote={Concerted reactions are proposed to be keys to understanding thermal decomposition of glucose in the absence of ionic chemistry, including molecular catalysis by ROH molecules such as H(2)O, other glucose molecules, and most of the intermediates and products. Concerted transition states, elementary-reaction pathways, and rate coefficients are computed for pyrolysis of β-D-glucose (β-D-glucopyranose), the monomer of cellulose, and for related molecules, giving an improved and elementary-reaction interpretation of the reaction network proposed by Sanders et al. (J. Anal. Appl. Pyrolysis, 2003, 66, 29-50). Reactions for ring-opening and formation, ring contraction, retro-aldol condensation, keto-enol tautomerization, and dehydration are included. The dehydration reactions are focused on bicyclic ring formations that lead to levoglucosan and 1,6-β-D-anhydrousglucofuranose. The bimolecular ROH-assisted reactions are found to have lower activation energy compared to the unimolecular reactions. The same dehydration reaction to levoglucosan should occur for cellulose going to cellosan (e.g., cellotriosan) plus a shortened cellulose chain, a hypothesis supported by the very similar activation energies computed when alternate groups were substituted at the C1 glycosidic oxygen. The principles of Sanders et al. that distinguish D-glucose, D-fructose, sucrose, and cellulose pyrolysis prove useful in providing qualitative insights into cellulose pyrolysis.}, number={49}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Seshadri, Vikram and Westmoreland, Phillip R.}, year={2012}, month={Nov}, pages={11997–12013} }