Analysis and calculation of the 31P and 19F NMR spectra of hexafluorocyclotriphosphazene
Copyright (c) 2005 John Wiley & Sons, Ltd
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 43(2005), 4 vom: 23. Apr., Seite 294-301 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2005
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Heterocyclic Compounds, 1-Ring hexafluorocyclophosphazene Phosphorus 27YLU75U4W Fluorine 284SYP0193 |
| Zusammenfassung: | Copyright (c) 2005 John Wiley & Sons, Ltd The higher order high-resolution (31)P and (19)F NMR spectra of hexafluorocyclotriphosphazene (F(2)PN)(3) were measured at 183 K and interpreted using subspectral analysis and iterative fitting computation. (F(2)PN)(3) forms a rigid nine-spin system [A[X](2)](3) with D(3h) symmetry. Two complete and very similar sets of six experimental spin-spin coupling constants, (1)J(P,F), (2)J(P,P), (2)J(F,F), (3)J(P,F), (4)J(F,F)(cis) and (4)J(F,F)(trans), were determined for the first time. Theoretical DFT calculations of chemical shifts and coupling constants were performed to assess their predictive value. The PP/aug-cc-pVDZ treatment rendered the best agreement with experimental data |
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| Beschreibung: | Date Completed 17.06.2005 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |