Two polymorphs of indomethacin were investigated by 1H MAS and CRAMPS, and 1H-13C CPMAS and HETCOR NMR techniques. The obtained spectra clearly elucidated the structural differences between the polymorphs, especially the different numbers of indomethacin molecules within the crystallographic asymmetric units and the different schemes of hydrogen bonding among the molecules. Known structure of indomethacin gamma was used in first-principles DFT/GIPAW calculations of 1H and 13C isotropic chemical shifts. Two packages, freely available Quantum Espresso and commercially available CASTEP, were employed. They both provided values that excellently agreed with the measured values, and thus allowed unambiguous assignment of 1H and 13C spectral lines.

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URN

URN:NBN:SI:DOC-EHPL7107

COBISSID

4767770

Added

23.05.2017

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Citation

APA:

Ukmar Godec, Tina, Kaučič, Venčeslav, Mali, Gregor (2011). Solid-state NMR spectroscopy and first-principles calculations. Acta chimica slovenica, volume no. 3, vol. 58, str. 425-433. URN:NBN:SI:DOC-EHPL7107 from http://www.dlib.si

MLA:

Ukmar Godec, Tina, Kaučič, Venčeslav, Mali, Gregor. "Solid-state NMR spectroscopy and first-principles calculations." Acta chimica slovenica volume no. 3. vol. 58 (2011) str. 425-433.
<http://www.dlib.si/?URN=URN:NBN:SI:DOC-EHPL7107>

Acta chimica slovenica
1993-
(Assembly record)