Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3

KAPIČKA, Libor, Valerie ALEXOVÁ and Dalibor DASTYCH. Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3. In 3rd Workshop of Physical Chemists and Electrochemists. 1st ed. Brno: Masarykova univerzita, Brno, 2002, p. 30. ISBN 80-210-2776-2.

Basic information

Original name

Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3

Name (in English)

Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3

Authors

KAPIČKA, Libor, Valerie ALEXOVÁ and Dalibor DASTYCH

Edition

1. vyd. Brno, 3rd Workshop of Physical Chemists and Electrochemists, p. 30-30, 2002

Publisher

Masarykova univerzita, Brno

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Other information

Type of outcome

Stať ve sborníku

Confidentiality degree

není předmětem státního či obchodního tajemství

Organization unit

Faculty of Science

ISBN

80-210-2776-2

Keywords in English

NMR; phosphazenes; sub-spectral analysis; DFT; iteration

Tags

DFT, iteration, NMR, phosphazenes, sub-spectral analysis

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Abstract

V originále

The 31P and 19F NMR spectrum of (F2PN)3 was measured and analysed using iterative fitting computation and sub-spectral analysis. Two sets of six experimental spin-spin coupling constants 1JPF, 2JPP, 3JPF, 2JFF, 4JFFcis and 4JFFtrans not known up to the present were obtained by this way. Theoretical calculations of chemical shifts (CS) and spin-spin coupling constants (CC) were carried out for B3LYP/6-31G(3df) geometry by SOS-DFPT-IGLO method at PW91/IGLO-III (CS) and PERDEW/IGLO-III (CC) level using DeMon program.