Publication details
Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3
| Authors | |
|---|---|
| Year of publication | 2002 |
| Type | Article in Proceedings |
| Conference | 3rd Workshop of Physical Chemists and Electrochemists |
| MU Faculty or unit | |
| Citation | |
| Keywords | NMR; phosphazenes; sub-spectral analysis; DFT; iteration |
| Description | 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. |