A static and dynamic NMR study of 10-hydrazino-BODIPY
10-Hydrazino-BODIPY, BoNHNH2, presents slow rotation about the C10–NH bond that results in anisochronous 1H and 13C NMR signals. The assignment of the different signals has been made using traditional two-dimensional methods as well as spin–spin coupling constants and confirmed by DFT calculations (...
| Autores: | , , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2021 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/245073 |
| Acesso em linha: | http://hdl.handle.net/10261/245073 |
| Access Level: | acceso abierto |
| Palavra-chave: | DFT calculations dynamic NMR GIAO rotational barriers SSCC |
| Resumo: | 10-Hydrazino-BODIPY, BoNHNH2, presents slow rotation about the C10–NH bond that results in anisochronous 1H and 13C NMR signals. The assignment of the different signals has been made using traditional two-dimensional methods as well as spin–spin coupling constants and confirmed by DFT calculations (B3LYP) using the 6-311++G(d,p) basis set. The rotational barrier has been determined in three pairs of proton signals and compared with the calculated barrier. |
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