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 documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2024 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositório: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/380834 |
| Acesso em linha: | http://hdl.handle.net/10261/380834 |
| Access Level: | Acceso aberto |
| Palavra-chave: | GIAO CREST pyrazolidine 19F NMR. |
| Resumo: | 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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