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Título: | Multinuclear NMR spectra and GIAO/DFT calculations of N-benzylazoles and N-benzylbenzazoles |
Autor: | Holzer, W.; Castoldi, L.; Kyselova, V.; Sanz, D. ; Claramunt, Rosa M.; Torralba, M. C.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Palabras clave: | GIAOcalculations ProtonNMR Carbon-13NMR Nitrogen-15NMR X-ray crystal structure N-benzylazoles |
Fecha de publicación: | 2019 | Editor: | Springer Nature | Citación: | Structural Chemistry (2019) | Resumen: | The H, C, and N chemical shifts of almost the whole series of N-benzyl azoles and benzazoles, with the exception of the unknown 1-benzyl-1H-pentazole (10) and the very unstable 2-benzyl-2H-isoindole (12), have been measured. In addition, the X-ray crystal structure of 1-benzyl-1H-indazole (14) was solved (monoclinic, space group P2 /n), its geometry being very close to that used for the calculations. The absolute chemical shieldings were calculated at the gauge-independent atomic orbital (GIAO)/Becke, 3-parameter, Lee-Yang-Parr (B3LYP)/6-311++G(d,p) level and then transformed with very robust empirical equations into chemical shifts of the three nuclei showing an excellent agreement with the 313 experimental values. | Versión del editor: | http://dx.doi.org/10.1007/s11224-019-01310-3 | URI: | http://hdl.handle.net/10261/185201 | DOI: | 10.1007/s11224-019-01310-3 | Identificadores: | doi: 10.1007/s11224-019-01310-3 issn: 1040-0400 e-issn: 1572-9001 |
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