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  • Solid-state NMR spectroscopy and first-principles calculations : a powerful combination of tools for the investigation of polymorphism of indomethacin
    Ukmar Godec, Tina ; Kaučič, Venčeslav ; Mali, Gregor, 1971-2023
    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.
    Vir: Acta chimica slovenica. - ISSN 1318-0207 (no. 3, Vol. 58, 2011, str. 425-433)
    Vrsta gradiva - članek, sestavni del
    Leto - 2011
    Jezik - angleški
    COBISS.SI-ID - 4767770

    Povezava(-e):

    http://acta.chem-soc.si/58/58-3-425.pdf
    Digitalna knjižnica Slovenije - dLib.si

vir: Acta chimica slovenica. - ISSN 1318-0207 (no. 3, Vol. 58, 2011, str. 425-433)
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