Crystal structure based design of signal enhancement schemes for solid-state NMR of insensitive half-integer quadrupolar nuclei

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DOIResolve DOI: http://doi.org/10.1021/jp111531e
AuthorSearch for: ; Search for:
TypeArticle
Journal titleThe Journal of Physical Chemistry A
Volume115
Pages747752; # of pages: 6
AbstractA combination of density functional and optimal control theory has been used to generate amplitude- and phase-modulated excitation pulses tailored specifically for the 33S nuclei in taurine, based on one of several reported crystal structures. The pulses resulted in significant signal enhancement (stemming from population transfer from the satellite transitions) without the need for any experimental optimization. This allowed an accurate determination of the 33S NMR interaction parameters at natural abundance and at a moderate magnetic field strength (11.7 T). The 33SNMRparameters, along with those measured from 14Nusing frequency-swept pulses, were then used to assess the accuracy of various proposed crystal structures.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number17673538
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Record identifiereedeb6cd-a761-47eb-8177-bc997d8891e2
Record created2011-04-03
Record modified2017-03-23
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