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Título: | A 13C chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations |
Autor: | Alkorta, Ibon CSIC ORCID ; Claramunt, Rosa M.; Sanz, Dionisia CSIC; Elguero, José CSIC ORCID; Holzer, W. | Palabras clave: | Tautomerism Desmotropy nr-GIAO ZORA mDKS/B3LYP/VDZ mDKS/B3LYP/VTZ 15N chemical shifts |
Fecha de publicación: | 2021 | Editor: | Springer Nature | Citación: | Structural Chemistry 32: 925-937 (2021) | Resumen: | This work reports the C chemical shifts of 49 iodopyrazoles and the N chemical shifts of 6 iodopyrazoles, most of them from the literature but a number of significant cases from the present work. Most experimental data were from solution studies but some of them correspond to the solid state (CPMAS). The calculations include non-relativistic calculations (nr-GIAO) and relativistic ones (ZORA, mDKS/B3LYP/VDZ and mDKS/B3LYP/VTZ). In the case of NH-pyrazoles, problems of tautomerism and desmotropy arise that have been also studied. The manuscript is dedicated to develop some equations containing corrections for heavy atoms to predict C and N chemical shifts. | Versión del editor: | http://dx.doi.org/10.1007/s11224-021-01755-5 | URI: | http://hdl.handle.net/10261/254256 | DOI: | 10.1007/s11224-021-01755-5 | Identificadores: | doi: 10.1007/s11224-021-01755-5 issn: 1572-9001 |
Aparece en las colecciones: | (IQM) Artículos |
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