A Theoretical Analysis of the 19F NMR Spectrum of 5-(Perfluoroethyl)-3,4,5-tris(trifluoromethyl)pyrazolidin-3-ol
The H and F 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 ass...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/380834 |
| Acceso en línea: | http://hdl.handle.net/10261/380834 |
| Access Level: | acceso abierto |
| Palabra clave: | GIAO CREST pyrazolidine 19F NMR. |
| Sumario: | The H and F 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. |
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