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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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References

Bravais, A. (1866). Etudes Cristallographiques, (Gathier Villars, Paris).Google Scholar
Donnay, J. D. H. and Harker, D. (1937). “A new law of crystal morphology extending the law of Bravais,” Am. Mineral. 22, 463–467.Google Scholar
Dovesi, R., Orlando, R., Civalleri, B., Roetti, C., Saunders, V. R., and Zicovich-Wilson, C. M. (2005). “CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals,” Z. Krist. 220, 571–573.Google Scholar
Fawcett, T. G., Crowder, C. E., Kabekkodu, S. N., Needham, F., Kaduk, J. A., Blanton, T. N., Petkov, V., Bucher, E. and Shpanchenko, R. (2013). “Reference Materials for the Study of Polymorphism and Crystallinity in Cellulosics,” Powd. Diff 28(1), 18–31.CrossRefGoogle Scholar
Friedel, G. (1907). “Etudes sur la loi de Bravais,” Bull. Soc. Fr. Mineral. 30, 326–455.Google Scholar
Gatti, C., Saunders, V. R., and Roetti, C. (1994). “Crystal-field effects on the topological properties of the electron-density in molecular crystals – the case of urea,” J. Chem. Phys. 101, 10686–10696.CrossRefGoogle Scholar
ICDD (2012). PDF-4+ 2012 (Database), edited by Dr. Kabekkodu, S., International Centre for Diffraction Data, Newtown Square, PA, USA.Google Scholar
Kaduk, J. A. (2002). “Use of the Inorganic Crystal Structure Database as a problem solving tool,” Acta. Cryst. Sect. B: Struct. Sci. 58, 370–379.CrossRefGoogle ScholarPubMed
Kaduk, J. A. and Langan, P. (2003). “Crystal Structures and Bonding in Cellulose Polymorphs”, presented at the 2nd Pharmaceutical Powder X-ray Diffraction Symposium, Concordville PA, 10 December 2002, and at the 52nd Denver X-ray Conference, Denver CO, 4 August 2003.Google Scholar
Kolpak, F. J., Weih, M. and Blackwell, J. (1978). “Mercerization of Cellulose: 1. Determination of the Structure of Mercerized Cotton,” Polymer 19, 123–131.CrossRefGoogle Scholar
Langan, P., Nishiyama, Y., and Chanzy, H. (2001). “X-ray Structure of Mercerized Cellulose II at 1 Å Resolution,” Biomacromolecules 2, 410–416.CrossRefGoogle Scholar
Larson, A. C. and Von Dreele, R. B. (2004). “General Structure Analysis System, (GSAS)”, Los Alamos National Laboratory Report LAUR 86–784.Google Scholar
Milman, V., Winkler, B., White, J. A., Pickard, C. J., Payne, M. C., Akhmatskaya, E. V., and Nobes, R. H. (2000). “Electronic Structure, Properties, and Phase Stability of Inorganic Crystals: A Pseudopotential Plane-wave Study,” Int. J. Quantum Chem. 77, 895–910.3.0.CO;2-C>CrossRefGoogle Scholar
National Archives (2000). “Managing X-ray Films as Federal Records, National Archives and Records Administration,” Office of Records Services, College Park, Maryland, USA, 1-10. Also available at http://www.archives.gov/records-mgmt/publications/managing-xray-films.html.Google Scholar
Nishiyama, Y. (2009). “Structure and properties of the cellulose microfibril,” Journal of Wood Science 55(4), 241–249.CrossRefGoogle Scholar
Saito, M. (1989). “Molecular Characterisation of Cellulose in Aqueous Alkali Solution,” in Cellulose Structural and Functional Aspects, edited by Kennedy, J.F., Phillips, G.O., and Williams, P.A. (Ellis Horwood Ltd., Chichester), pp. 53–80.Google Scholar
Sykes, R. A., McCabe, P., Allen, F. H., Battle, G. M., Bruno, I. J., and Wood, P. A. (2011). “New software for statistical analysis of Cambridge Structural Database data,” J. Appl. Cryst. 44, 882–886.CrossRefGoogle Scholar