A theoretical study of the structure of 6,6-dimethyl-7-nitroso-4,5,6, 7-tetrahydro-1H-pyrazolo[3,4-b]pyridine
DFT calculations have been carried out on 6,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-ö]pyridine concerning energies, absolute shieldings (GIAO) and molecular graphs (AIM) to determine the molecular structure of the compound (tautomerism and conformation of the nitroso group).
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2016 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/153983 |
| Acceso en línea: | http://hdl.handle.net/10261/153983 |
| Access Level: | acceso abierto |
| Palabra clave: | Aminopyrazoles DFT calculations Rearrangement NMR Pyrazolo[3,4-b]pyridines |
| Sumario: | DFT calculations have been carried out on 6,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-ö]pyridine concerning energies, absolute shieldings (GIAO) and molecular graphs (AIM) to determine the molecular structure of the compound (tautomerism and conformation of the nitroso group). |
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