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Probing intermolecu...
Probing intermolecular crystal packing in gamma-indomethacin by high-resolution 1H solid-state NMR spectroscopy
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- Bradley, Jonathan P. (author)
- Department of Physics, Warwick University, Coventry
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- Velaga, Sitaram (author)
- Luleå tekniska universitet,Medicinsk vetenskap
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- Antzutkin, Oleg (author)
- Luleå tekniska universitet,Industriell miljö- och processteknik
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- Brown, Steven P. (author)
- Department of Physics, Warwick University, Coventry
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(creator_code:org_t)
- 2011-07-01
- 2011
- English.
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In: Crystal Growth & Design. - : American Chemical Society (ACS). - 1528-7483 .- 1528-7505. ; 11:8, s. 3463-3471
- Related links:
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http://wrap.warwick....
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- An NMR crystallography approach that combines experimental solid-state magic-angle-spinning (MAS) NMR with calculation is applied to the gamma polymorph of the pharmaceutical molecule, indomethacin. First-principles calculations (GIPAW) for the full crystal structure and an isolated molecule show changes in the (1)H chemical shift for specific aliphatic and aromatic protons of over -1 ppm that are due to intermolecular CH-pi interactions. For the OH proton, (1)H double-quantum (DQ) CRAMPS (combined rotation and multiple-pulse spectroscopy) spectra reveal intermolecular H-H proximities to the OH proton of the carboxylic acid dimer as well as to specific aromatic CH protons. The enhanced resolution in (1)H DQ-(13)C spectra, recorded at 850 MHz, enables separate (1)H DQ build-up curves (as a function of the DQ recoupling time) to be extracted for the aromatic CH protons. Supported by eight-spin density-matrix simulations, it is shown how the relative maximum intensities and rates of build-up provide quantitative insight into intramolecular and intermolecular H-H proximities that characterize the crystal packing
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Hälsovetenskap -- Annan hälsovetenskap (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Health Sciences -- Other Health Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Health Science
- Hälsovetenskap
- Chemistry of Interfaces
- Gränsytors kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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