An improved structural model for cellulose II

作者：Kaduk James A^*; Blanton Thomas N

来源：Powder Diffraction, 2013, 28(3): 194-199.

DOI：10.1017/S0885715613000092

• cellulose
• cellulose II
• density functional theory
• Rietveld refinement
• X-ray diffraction
• XRD

A sample of cellulose II, prepared by deacetylation of cellulose acetate, has permitted more precise determination of the unit-cell parameters by the Rietveld method. Cellulose II is monoclinic, with space group P2(1) c-axis unique (or P112(1)) (No. 4) and refined unit-cell parameters a = 8.076(13), b = 9.144(10), c = 10.386(20) angstrom, gamma = 117.00(8)degrees, and V = 683.5(18) angstrom(3). A density functional geometry optimization using these fixed unit-cell parameters has resulted in an improved structural model for cellulose II. A powder pattern calculated from this new model has been submitted to the ICDD for inclusion in future releases of the Powder Diffraction File.

• 出版日期2013-9