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

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

Copyright © 2015 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 53(2015), 5 vom: 04. Mai, Seite 353-62
1. Verfasser: Alkorta, Ibon (VerfasserIn)
Weitere Verfasser: Elguero, José, Pérez-Torralba, Marta, López, Concepción, Claramunt, Rosa M
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2015
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article CPMAS GIAO-DFT MAS PCM benzimidazoles benzimidazolinones fluorinated compounds indazoles
Beschreibung
Zusammenfassung:Copyright © 2015 John Wiley & Sons, Ltd.
The chemical shifts and several (19)F-(19)F, (13)C-(19) F and (1)H-(19)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)
Beschreibung:Date Completed 18.06.2015
Date Revised 24.04.2015
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1097-458X
DOI:10.1002/mrc.4203