13C CPMAS NMR of halogenated (Cl, Br, I) pharmaceuticals at ultrahigh magnetic fields

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DOIResolve DOI: http://doi.org/10.1002/mrc.2399
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TypeArticle
Journal titleMagnetic Resonance in Chemistry
Volume47
Issue5
Pages398406; # of pages: 9
Subjectsolid-state NMR; ultrahigh magnetic field; 13C CP MAS; halogenated compounds; chlorinated; brominated; iodinated; pharmaceuticals; drugs
AbstractThis work reports significantly improved spectral resolution of (13)C CP MAS NMR spectra of chlorinated, brominated and iodinated solid organic compounds when such spectra are recorded at ultrahigh magnetic field strengths. The cause of this is the residual dipolar coupling between carbon atoms and quadrupolar halogen nuclides (chlorine-35/37, bromine-79/81 or iodine-127), an effect inversely proportional to the magnetic field strength which declines in importance markedly at 21.1 T as compared to lower fields. In favorable cases, the fine structure observed can be used for spectral assignment, e.g. for Cl-substituted aromatics where the substituted carbon as well as the ortho-carbons show distinct doublets. The experimental results presented are supported by theoretical modeling and calculations. The improved spectral resolution in the studied systems and similar halogenated materials will be of particular interest and importance for polymorph identification, drug discovery and quality control in the pharmaceutical industry.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number16435910
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Record identifier840cbf9e-a7c3-460e-848b-c91a09631a00
Record created2011-02-14
Record modified2016-05-09
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