(466f) Theoretical Investigation Of Cooperative Hydrogen Bonding Networks In Cellulose Iα And Iβ

The cellodextrins in native crystalline cellulose Iα and Iβ are unusually stable compared to other polysaccharides, not easily prone to hydrolysis even with chemical or biological catalysts. The stability of crystalline celluloses is most likely due to theirs highly cooperative hydrogen-bonding (HB) networks. We carried out ab initio calculations to determine the atomic and conformational structures of native crystalline celluloses Iα and Iβ. The effect of cooperativity on hydrogen bonding energies will be examined. The differences in cellulose Iα and Iβ cooperative HB networks will be discussed and compared with available experimental data. A theoretical model based on competition between hydrogen bonding energy and electronic energy was constructed to explain the size of native crystalline celluloses.