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Rietveld refinement using synchrotron powder diffraction data for curcumin, C21H20O6, and comparison with density functional theory

Published online by Cambridge University Press:  21 November 2014

Joel W. Reid ,
James A. Kaduk ,
Subrahmanyam V. Garimella  and
John S. Tse
Joel W. Reid*
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK S7N 2V3, Canada
James A. Kaduk
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616
Subrahmanyam V. Garimella
Affiliation:
Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, SK S7N 5E2, Canada
John S. Tse
Affiliation:
Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, SK S7N 5E2, Canada
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

Synchrotron powder diffraction data from beamline 08B1-1 at the Canadian Light Source have been used to examine the structure of curcumin, a prime component of the Asian spice turmeric. Rigid body refinement, with the application of restraints on distances and angles, was performed with the Rietveld software package GSAS yielding monoclinic lattice parameters of a = 12.6967(1) Å, b = 7.198 52(3) Å, c = 19.9533(2) Å, and β = 95.1241(6)° (C21H20O6, Z = 4, and space group P2/n). The refinement was compared with a recent single-crystal structure and ab initio results obtained with density functional theory calculations.

Keywords

curcuminsynchrotronpowder diffractiondensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 30 , Issue 1 , March 2015 , pp. 67 - 75
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Copyright
Copyright © International Centre for Diffraction Data 2014 

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