Chemical shift tensor analyses and simulations of slow-spinning MAS NMR spectra
1986; Elsevier BV; Volume: 69; Issue: 3 Linguagem: Inglês
10.1016/0022-2364(86)90159-9
ISSN1557-8968
AutoresNigel J. Clayden, Christopher M. Dobson, Lu‐Yun Lian, Deborah J. Smith,
Tópico(s)Tensor decomposition and applications
ResumoSimulations of magic-angle spinning NMR spectra are used to compare shift tensor components derived from a sideband analysis with static powder pattern values. The results show that when the tensor is well defined and significantly nonaxial, both moment analysis and graphical analysis can be expected to be reliable. With axial or near-axial systems, however, severe difficulties are likely to be encountered using either the moment or graphical analysis. Simulation of MAS spectra are shown to be valuable (i) in establishing whether the derived tensor components give an adequate description of the experimental spectrum, and (ii) for the refinement of tensor components.
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