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Analysis and calculation of the 31 P and 19 F NMR spectra of hexafluorocyclotriphosphazene
Author(s) -
Kapička Libor,
Dastych Dalibor,
Richterová Valerie,
Alberti Milan,
Kubáček Pavel
Publication year - 2005
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1549
Subject(s) - chemistry , coupling constant , spectral line , nmr spectra database , spin (aerodynamics) , chemical shift , analytical chemistry (journal) , crystallography , nuclear magnetic resonance , physics , thermodynamics , quantum mechanics , chromatography
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 3 h 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. Copyright © 2005 John Wiley & Sons, Ltd.