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Probing intermolecular crystal packing in gamma-indomethacin by high-resolution 1H solid-state NMR spectroscopy
Department of Physics, Warwick University, Coventry.
Luleå tekniska universitet, Institutionen för hälsovetenskap, Medicinsk vetenskap.ORCID-id: 0000-0002-0654-5410
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0003-1067-7990
Department of Physics, Warwick University, Coventry.
2011 (engelsk)Inngår i: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 11, nr 8, s. 3463-3471Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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

sted, utgiver, år, opplag, sider
2011. Vol. 11, nr 8, s. 3463-3471
HSV kategori
Forskningsprogram
Hälsovetenskap; Gränsytors kemi
Identifikatorer
URN: urn:nbn:se:ltu:diva-14960DOI: 10.1021/cg200277aISI: 000293356400021Scopus ID: 2-s2.0-79961136976Lokal ID: e68ff286-b0ac-4380-b5a4-4b3661cb4c87OAI: oai:DiVA.org:ltu-14960DiVA, id: diva2:987933
Merknad
Validerad; 2011; 20110819 (andbra)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

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