An Efficient Method for Calculating Powder Patterns

Journal of Magnetic Resonance. Series a
S J VarnerG L Hoatson

Abstract

A novel approach to the calculation of powder lineshapes is presented. Lineshapes from asymmetric second-rank tensor interactions are produced by summing lineshapes from symmetric tensors. This approach significantly reduces the calculation time, greatly facilitating iterative nonlinear least-squares fitting of experimental spectra. Results are reported for anisotropic 13C NMR lineshapes of glycine, benzoic acid, and octanoic acid in a urea inclusion compound. Lineshapes from nonuniform distributions of crystallite orientations can also be calculated by using distributions of the Euler angles that define the orientation of the principal-axis system of the chemical-shielding tensor with respect to the magnetic field.

Citations

Jun 15, 2011·Journal of Biomolecular NMR·Paul ShealyHomayoun Valafar
Feb 11, 2005·Journal of Structural and Functional Genomics·H ValafarJ H Prestegard
Mar 26, 2004·Journal of Magnetic Resonance·Homayoun Valafar, James H Prestegard
Aug 15, 2013·Journal of Magnetic Resonance·Luke J EdwardsIlya Kuprov
Feb 24, 1998·Solid State Nuclear Magnetic Resonance·M A McCabe, S R Wassall
Apr 7, 2009·Journal of Magnetic Resonance·Rishi MukhopadhyayHomayoun Valafar
May 16, 2006·Journal of Magnetic Resonance·Baltzar Stevensson, Mattias Edén
Jun 20, 1998·Journal of Magnetic Resonance·M Edén, M H Levitt
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Apr 4, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Saman AlaviTom K Woo
Mar 17, 2020·Magnetic Resonance in Chemistry : MRC·Maria Grazia Concilio

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