Chemistry, Ames Laboratory
Journal or Book Title
Computational Modeling in Lignocellulosic Biofuel Production
The recently developed homodesmotic hierarchy for hydrocarbons is extended to include oxygen so that accurate thermochemical quantities for sugars and sugar polymers may be computed with relatively small computational cost. In particular, the method will allow for the determination of heats of formation, which can be used to determine bond strengths important in the decomposition of sugars in, for example, the pyrolysis of biomass. This chapter includes a brief review of the current methodology for calculating thermodynamic properties using electronic structure methods and a description of the proposed extensions. Preliminary results using the lowest members of the hierarchy give a standard heat of formation value of β-D-glucopyranose-gg to be approximately 250 to 260 kcal/mol. These results are promising, and future work will include the calculation of highly accurate building blocks on which this method is based.
American Chemical Society
Engelkemier, Joshua and Windus, Theresa Lynn, "Quantum Mechanical Modeling of Sugar Thermochemistry" (2010). Chemistry Publications. 915.