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10.1002/mrc.5107
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Título: | A structural analysis of 2,5-diaryl-4H-2,4-dihydro-3H-1,2,4-triazol-3-ones: NMR in the solid-state, X-ray crystallography and GIPAW calculations |
Fecha de publicación: | 2021 |
Editorial: | Wiley |
Cita bibliográfica: | Magn. Reson. Chem. 2021;59:423–438 |
ISSN: | 1097-458X |
Materias relacionadas: | CDU::5 - Ciencias puras y naturales::54 - Química::547 - Química orgánica |
Palabras clave: | 1,2,4-triazol-3-ones SSNMR hydrogen bonds GIPAW DFT calculations |
Resumen: | The 1H, 13C, 15N, and 19F nuclear magnetic resonance (NMR) spectra of 11 2,5-diaryl-2,4-dihydro-3H-1,2,4-triazol-3-ones have been acquired in DMSO-d6 solution and the 13C, 15N, and 19F NMR spectra have also been acquired in the solid state (solid-state nuclear magnetic resonance [SSNMR] and magic angle spinning [MAS]). The X-ray structures of Compounds 3, 5, and 6 have been determined by X-ray diffraction. Theoretical calculations at the gauge-independent atomic orbital (GIAO)/B3LYP/6-311++G(d,p) level have provided a set of 321 chemical shifts that were compared with 310 experimental values in DMSO-d6. To obtain good agreements, some effects need to be included. The SSNMR chemical shifts have been compared with gauge-including projector-augmented wave (GIPAW) calculations and with the heavy atom–light atom (HALA) effects. |
Autor/es principal/es: | Marín-Luna, Marta Sánchez-Andrada, Pilar Alkorta, Ibon Elguero, José Torralba, M. Carmen Delgado-Martínez, Patricia Santa María, Dolores Claramunt, Rosa M. |
Facultad/Departamentos/Servicios: | Departamento de Química Orgánica, Facultad de Química, Universidad de Murcia |
URI: | http://hdl.handle.net/10201/113650 |
DOI: | 10.1002/mrc.5107 |
Tipo de documento: | info:eu-repo/semantics/article |
Número páginas / Extensión: | 22 |
Derechos: | info:eu-repo/semantics/openAccess Attribution-NonCommercial-NoDerivatives 4.0 Internacional |
Aparece en las colecciones: | Artículos: Química Orgánica |
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MRC_NH_v5_postprint.pdf | 988,7 kB | Adobe PDF | Visualizar/Abrir |
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