| Dynamics by Solid State NMR: Detailed Study of Ibuprofen Na-Salt and Comparison with Ibuprofen. | |
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MedLine Citation:
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PMID: 21744822 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The various internal rotations and interconformational jumps of the Na-salt form of ibuprofen in the solid state were characterized in details thanks to the simultaneous analysis of a variety of low- and high-resolution NMR experiments aimed at measuring several 13C and 1H spectral and relaxation properties at different temperatures and frequencies. The results were first qualitatively analyzed to identify the motions of the different molecular fragments and to assign them to specific frequency regimes (slow, < 10^3 Hz, intermediate, 10^3-10^6 Hz, and fast, > 10^6 Hz). Subsequently, a simultaneous fit of the experimental data sets most sensitive to each frequency range was performed by using suitable motional models, thus obtaining, for each motion, correlation times and activation energies. The motions so characterized were: the rotations of the three methyl groups and of the isobutyl group, occurring in the fast regime, and the π-flip of the phenyl ring, belonging to the intermediate motional regime. The results obtained for the Na-salt form were compared to those of the acidic form of ibuprofen, previously obtained from a similar solid state NMR approach: in spite of the very similar chemical structure of the two compounds, their dynamic properties in the solid state result noticeably different. |
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Authors:
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Elisa Carignani; Silvia Borsacchi; Marco Geppi |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-7-11 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: - ISSN: 1520-5215 ISO Abbreviation: - Publication Date: 2011 Jul |
Date Detail:
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Created Date: 2011-7-12 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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