A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms
1H-Benzo[de]cinnolines and 1H-indeno[6,7,1-def]cinnolines have been studied theoretically at the B3LYP/6-311++G(d,p) level in the gas-phase and in water solution (PCM model); gas-phase geometries were used to calculate absolute shieldings (GIAO) that were transformed into chemical shifts using empir...
| 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:10261/290339 |
| Acceso en línea: | http://hdl.handle.net/10261/290339 |
| Access Level: | acceso abierto |
| Palabra clave: | 1H-Benzo[de]cinnolines Tautomerism Protonation 1H NMR GIAO MEP HOMO |
| Sumario: | 1H-Benzo[de]cinnolines and 1H-indeno[6,7,1-def]cinnolines have been studied theoretically at the B3LYP/6-311++G(d,p) level in the gas-phase and in water solution (PCM model); gas-phase geometries were used to calculate absolute shieldings (GIAO) that were transformed into chemical shifts using empirical equations. The annular tautomerism of neutral species and of protonated cations have been determined, and the most stable cations coincide with those determined experimentally. |
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