DOI:10.5562/cca4119 (OpenAccess)

A Theoretical Analysis of the 19F NMR Spectrum of 5-(Perfluoroethyl)-3,4,5-tris(trifluoromethyl)pyrazolidin-3-ol

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.