On the solid-state NMR spectra of naproxen

0439621 - ÚMCH 2015 RIV NL eng J - Článek v odborném periodiku
Czernek, Jiří
On the solid-state NMR spectra of naproxen.
Chemical Physics Letters. Roč. 619, 5 January (2015), s. 230-235. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA ČR(CZ) GA14-03636S
Institucionální podpora: RVO:61389013
Klíčová slova: pharmaceuticals * NMR crystallography
Kód oboru RIV: CD - Makromolekulární chemie
Impakt faktor: 1.860, rok: 2015

Two previous measurements of the 13C and 1H NMR isotropic chemical shifts in crystalline naproxen, which is an important pharmaceutical compound, are confronted with the results obtained from several theoretical approaches capable of the proper treatment of solid-phase effects. In the underlying geometrical optimizations, two crystal structures are considered. The agreement between the data sets is quantified, including an evaluation of the similarity between the experimental solid-state NMR spectra. The 13C–1H heteronuclear correlations are analyzed, and their various assignments are discussed employing the statistical treatment of the differences between the measured and theoretical isotropic chemical shifts.
Trvalý link: http://hdl.handle.net/11104/0244672