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Título

A 13C chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations

AutorAlkorta, Ibon CSIC ORCID ; Claramunt, Rosa M.; Sanz, Dionisia CSIC; Elguero, José CSIC ORCID; Holzer, W.
Palabras claveTautomerism
Desmotropy
nr-GIAO
ZORA
mDKS/B3LYP/VDZ
mDKS/B3LYP/VTZ
15N chemical shifts
Fecha de publicación2021
EditorSpringer Nature
CitaciónStructural Chemistry 32: 925-937 (2021)
ResumenThis 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 editorhttp://dx.doi.org/10.1007/s11224-021-01755-5
URIhttp://hdl.handle.net/10261/254256
DOI10.1007/s11224-021-01755-5
Identificadoresdoi: 10.1007/s11224-021-01755-5
issn: 1572-9001
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