Croatica Chemica Acta, Vol. 97 No. 3, 2024.
Kratko priopćenje
https://doi.org/10.5562/cca4119
A Theoretical Analysis of the 19F NMR Spectrum of 5-(Perfluoroethyl)-3,4,5-tris(trifluoromethyl)pyrazolidin-3-ol
Ibon Alkorta
; Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain
*
José Elguero
; Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain
* Dopisni autor.
Sažetak
The 1H and 19F spectra of 5-(perfluoroethyl)-3,4,5-tris(trifluoromethyl)-pyrazolidin-3-ol reported unassigned in the literature were compared with GIAO/ B3LYP/6-311++G(d,p) calculations for the different isomers and conformers, the latter structures were searched using the CREST program. The signal assignment corresponds to the 3S,4R,5R or 3R,4S,5S diastereoisomers.
Ključne riječi
GIAO; CREST; pyrazolidine; 19F NMR
Hrčak ID:
322893
URI
Datum izdavanja:
30.11.2024.
Posjeta: 6 *