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An improved structural model for cellulose II

Published online by Cambridge University Press:  23 April 2013

James A. Kaduk  and
Thomas N. Blanton
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn Street, Chicago, Illinois 60616
Thomas N. Blanton
Affiliation:
Eastman Kodak Company, Kodak Technology Center, Rochester, New York 14650-2106
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

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 P21c-axis unique (or P1121) (No. 4) and refined unit-cell parameters a = 8.076(13), b = 9.144(10), c = 10.386(20) Å, γ = 117.00(8)°, and V = 683.5(18) Å3. 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.

Keywords

cellulosecellulose IIdensity functional theoryRietveld refinementX-ray diffractionXRD
Type
Technical Articles
Information
Powder Diffraction , Volume 28 , Issue 3 , September 2013 , pp. 194 - 199
Copyright
Copyright © International Centre for Diffraction Data 2013 

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