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@inproceedings{393912, author = {Kapička, Libor and Alexová, Valerie and Dastych, Dalibor}, address = {Brno}, booktitle = {3rd Workshop of Physical Chemists and Electrochemists}, edition = {1.}, keywords = {NMR; phosphazenes; sub-spectral analysis; DFT; iteration}, location = {Brno}, isbn = {80-210-2776-2}, pages = {30-30}, publisher = {Masarykova univerzita, Brno}, title = {Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3}, year = {2002} }
TY - JOUR ID - 393912 AU - Kapička, Libor - Alexová, Valerie - Dastych, Dalibor PY - 2002 TI - Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3 PB - Masarykova univerzita, Brno CY - Brno SN - 8021027762 KW - NMR KW - phosphazenes KW - sub-spectral analysis KW - DFT KW - iteration N2 - 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. ER -
KAPIČKA, Libor, Valerie ALEXOVÁ a Dalibor DASTYCH. Analysis and Prediction of the 31P and 19F NMR Spectra of Cyclophosphazenes: Hexafluorocyclotriphosphazene (F2PN)3. In \textit{3rd Workshop of Physical Chemists and Electrochemists}. 1. vyd. Brno: Masarykova univerzita, Brno, 2002, s.~30. ISBN~80-210-2776-2.
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