✦ LIBER ✦

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

✍ Scribed by Libor Kapička; Dalibor Dastych; Valerie Richterová; Milan Alberti; Pavel Kubáček

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 168 KB
Volume: 43
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1549

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✦ Synopsis

Abstract

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.

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