A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy
The H, C, N and Si chemical shifts of three trimethylsilyl-1H-pyrazoles were calculated and compared with literature results; the calculations were carried out at the GIAO/B3LYP/6–311 + + G(d,p) level resulting in a very good agreement that allows to predict with confidence the missing experimental...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/290354 |
| Acceso en línea: | http://hdl.handle.net/10261/290354 |
| Access Level: | acceso abierto |
| Palabra clave: | Pyrazoles Trimethylsilyl Prototropy Silylotropy DFT calculations GIAO |
| Sumario: | The H, C, N and Si chemical shifts of three trimethylsilyl-1H-pyrazoles were calculated and compared with literature results; the calculations were carried out at the GIAO/B3LYP/6–311 + + G(d,p) level resulting in a very good agreement that allows to predict with confidence the missing experimental values. The prototropic barrier of 4-trimethylsilyl-1H-pyrazole (1) as well as the silylotropic barriers of 1-trimethylsilyl-1H-pyrazole (2) and 1-trimethylsilyl-4-methyl-1H-pyrazole (3) were also calculated and the mechanism was established, the accordance with the experimental values being satisfactory. |
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