Informace o publikaci
Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3
| Autoři | |
|---|---|
| Rok publikování | 2002 |
| Druh | Článek ve sborníku |
| Konference | 3rd Workshop of Physical Chemists and Electrochemists |
| Fakulta / Pracoviště MU | |
| Citace | |
| Klíčová slova | NMR; phosphazenes; sub-spectral analysis; DFT; iteration |
| Popis | 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. |