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Title

A theoretical and experimental study of the NMR spectra of 4,5,6,7-tetrafluorobenzazoles with special stress on PCM calculations of chemical shifts

AuthorsAlkorta, Ibon ; Elguero, José ; Pérez-Torralba, Marta; López, Concepción; Claramunt, Rosa M.
KeywordsMAS
Fluorinated compounds
Indazoles
Benzimidazolinones
CPMAS
PCM
GIAO-DFT
Benzimidazoles
Issue Date2015
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry 53: 353-362 (2015)
AbstractThe chemical shifts and several <sup>19</sup>F-<sup>19</sup>F, <sup>13</sup>C-<sup>19</sup>F and <sup>1</sup>H-<sup>19</sup>F spin-spin coupling constants (SSCSs) of eight 4,5,6,7-tetraflurobenzazoles (three benzimidazoles, three benzimidazolinones and two indazoles) have been determined. The chemical shifts were discussed using gauge including atomic orbital-density functional theory calculations taking into account solvent effects (polarizable continuum model) and, for the solid state, hydrogen bonds (clusters up to three molecules).
URIhttp://hdl.handle.net/10261/115092
DOI10.1002/mrc.4203
Identifiersdoi: 10.1002/mrc.4203
issn: 0749-1581
e-issn: 1097-458X
Appears in Collections:(IQM) Artículos
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