Analysis and calculation of the 31P and 19F NMR spectra of hexafluorocyclotriphosphazene

The higher order high‐resolution 31P and 19F NMR spectra of hexafluorocyclotriphosphazene (F2PN)3 were measured at 183 K and interpreted using subspectral analysis and iterative fitting computation. (F2PN)3 forms a rigid nine‐spin system [A[X]2]3 with D3h symmetry. Two complete and very similar sets...

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Bibliographic Details
Published in:Magnetic resonance in chemistry 2005-04, Vol.43 (4), p.294-301
Main Authors: Kapička, Libor, Dastych, Dalibor, Richterová, Valerie, Alberti, Milan, Kubáček, Pavel
Format: Article
Language:English
Subjects:
19F NMR
31P NMR
DFT calculations
Fluorine - chemistry
Heterocyclic Compounds, 1-Ring - chemistry
hexafluorocyclotriphosphazene
Magnetic Resonance Spectroscopy - methods
Magnetic Resonance Spectroscopy - standards
NMR
Phosphorus - chemistry
Reference Standards
simulation
spectral analysis
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Summary:The higher order high‐resolution 31P and 19F NMR spectra of hexafluorocyclotriphosphazene (F2PN)3 were measured at 183 K and interpreted using subspectral analysis and iterative fitting computation. (F2PN)3 forms a rigid nine‐spin system [A[X]2]3 with D3h symmetry. Two complete and very similar sets of six experimental spin–spin coupling constants, 1J(P,F), 2J(P,P), 2J(F,F), 3J(P,F), 4J(F,F)cis and 4J(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. Copyright © 2005 John Wiley & Sons, Ltd.
ISSN:0749-1581
1097-458X
DOI:10.1002/mrc.1549