Disaccharide is a fragment of the biopolymer cellulose and has been used as the theoretical model in studying the reaction mechanism of pyrolysis of cellulose. Its conformations have been studied in the gas phase and the most stable conformation has been widely used as the basic theoretical model to investigate the reaction mechanism. However, such studies may overlook the size effect of the fragment and the solvation effect. In the most recent studies of reaction mechanism, it is shown that the solvation may greatly affect the reaction mechanisms. In this study, Density Function Theory (DFT) method has been applied for all calculations. Implicit solvent is used to describe the solvation effect. And a hybrid QM/MM approach is used to describe the size effect. All calculations are performed using Gaussian 09.

β-Cellubiose conformers revisited

245th National Meeting (2013)

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