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Quantum mechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iβ models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4′-O-dimethyl-β-cellobioside (DMCB), and an analogue, 2,3,6,2′,3′,6′-hexadeoxy-1,4′-O-dimethyl-β-cellobioside (DODMCB), that cannot make hydrogen bonds...
Theoretical and experimental gas-phase studies of carbohydrates show that their hydroxyl groups are located in homodromic partial rings that resemble cooperative hydrogen bonds, albeit with long H…O distances and small O–H…O angles. On the other hand, anecdotal experience with disaccharide crystal structures suggested that these clockwise ‘c’ or counter-clockwise (reverse ‘r’) sequences are not prevalent...
In the present work, aged cotton linters have been analyzed for their chromophore content according to the CRI (“chromophore release & identification”) method. Despite the very low contents in the ppb range, nine chromophores have been unambiguously identified, which makes this account the first one on defined chromophoric structures isolated from cotton. A common feature of the chromophores are...
Thorough conformational study of cellobiose requires consideration of numerous arrangements of the exocyclic groups. Therefore, it is customary to prepare a number of structures with different arrangements of hydroxyl and hydroxymethyl groups. These “starting geometries” are then given different values of the glycosidic linkage torsion angles ϕ and ψ. At each increment of ϕ and ψ, the energy is calculated...
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