Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR
© 2020 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 58(2020), 11 vom: 15. Nov., Seite 1018-1025 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
|
| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't 1H NMR NMR NMR crystallography ab initio random structure searching crystal structure prediction organic molecular crystals pharmaceuticals polymorphism mehr... |
| Zusammenfassung: | © 2020 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd. A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1 H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs |
|---|---|
| Beschreibung: | Date Completed 04.08.2021 Date Revised 04.08.2021 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.4987 |