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.
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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
Other information
Type of outcome Proceedings paper
Confidentiality degree is not subject to a state or trade secret
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
Changed by Changed by: Mgr. Libor Kapička, Ph.D., učo 19914. Changed: 7/2/2002 10:15.
Abstract
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.
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