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10.1002/jhet.4243
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| Título: | Conformational analysis of 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones: Multinuclear NMR and DFT calculations |
| Fecha de publicación: | 13-feb-2021 |
| Editorial: | Wiley |
| Cita bibliográfica: | Journal of Heterocyclic Chemistry, 58 (5), 1130-1140 |
| ISSN: | 0022-152X |
| Materias relacionadas: | CDU::5 - Ciencias puras y naturales::54 - Química::547 - Química orgánica |
| Palabras clave: | 1,2,4-triazol-3-ones Conformational Analysis DFT computations GIAO calculations |
| Resumen: | Conformational exploration of five 2,5‐diaryl‐4‐methyl‐2,4‐dihydro‐3 H ‐1,2,4‐triazol‐3‐ones has been carried out based on a combination of their NMR chemical shifts determined in CDCl 3 and the scrutiny of their computed relative energies and absolute shieldings calculated at the DFT/GIAO/B3LYP/6–311++G(d,p) level. The very flat potential energy curves corresponding to the three relevant single bond rotations were explored by calculating the energy of the rotational barriers and comparing the experimental chemical shifts with those theoretically calculated in each rotamer by statistical analysis. |
| Autor/es principal/es: | Sánchez Andrada, Pilar Marín Luna, Marta Alkorta, Ibon Elguero, José Percho, Gema Santa María, Dolores Claramunt, Rosa M. |
| Facultad/Departamentos/Servicios: | Facultades, Departamentos, Servicios y Escuelas::Departamentos de la UMU::Química Orgánica Instituto de Química Médica, CSIC, Madrid, Spain Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Madrid, Spain |
| Versión del editor: | https://onlinelibrary.wiley.com/doi/10.1002/jhet.4243 |
| URI: | https://onlinelibrary.wiley.com/doi/10.1002/jhet.4243 http://hdl.handle.net/10201/138108 |
| DOI: | 10.1002/jhet.4243 |
| Tipo de documento: | info:eu-repo/semantics/article |
| Número páginas / Extensión: | 11 |
| Derechos: | info:eu-repo/semantics/openAccess |
| Descripción: | ©2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ This document is the Accepted, version of a Published Work that appeared in final form in Journal of Heterocyclic Chemistry. To access the final edited and published work see https://doi.org/10.1002/jhet.4243 |
| Aparece en las colecciones: | Artículos: Química Orgánica |
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| 21JHC_proofs.pdf | 2021JHC_uncorrected_proofs | 1,67 MB | Adobe PDF |  Visualizar/Abrir Solicitar una copia |
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