Cellulose and cellobiose: adventures of a wandering organic chemist in theoretical chemistry
Description:
The energies arising from the rotation of free hydroxyl groups in the central glucose residue of a cellulose crystalline assembly, calculated using RHF, DFT, and FMO2/MP2 methods, will be presented. In addition, interactions of this central glucose residue with some of the surrounding residues (selected on the basis of the interaction strengths) are analyzed. The mechanism of acid-catalyzed hydrolysis of cellobiose, which is the repeating unit of cellulose. Energies corresponding to the differe…
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Date:
April 3, 2012
Creator:
Baluyut, John
Partner:
UNT Libraries Government Documents Department