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Calculation of solid-state NMR Lineshapes using contour analysis

Hughes, Colan Evan and Harris, Kenneth David Maclean ORCID: 2016. Calculation of solid-state NMR Lineshapes using contour analysis. Solid State Nuclear Magnetic Resonance 80 , pp. 7-13. 10.1016/j.ssnmr.2016.10.002

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Two new methods for calculating lineshapes in solid-state NMR spectra are described. The first method, which we refer to as semi-analytical, allows the rapid calculation of quadrupolar central-transition lineshapes in both static and magic-angle spinning cases. The second method, which is fully numerical, allows the calculation of lineshapes resulting from any combination of interactions, including quadrupolar, dipolar and chemical shift anisotropy, and is not restricted to cases in which the principal axis systems for the different interactions are aligned. Both methods are derived from consideration of the contour lines on a plot of the resonance frequency against the Euler angles, allowing the intensity of the lineshape to be calculated at each frequency. Consequently, highly accurate lineshapes can be calculated more rapidly than previously possible, since only orientations contributing to each specific frequency are considered. For our semi-analytical method, the intensity of each point in the lineshape can be directly calculated in tens of milliseconds on a standard PC. In contrast, established methods can take several hours to calculate the same lineshape.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Elsevier
ISSN: 0926-2040
Date of First Compliant Deposit: 19 October 2016
Date of Acceptance: 5 October 2016
Last Modified: 06 May 2023 07:47

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