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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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