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.
abstract: 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).
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain.
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero
authors.forename: Marta
authors.initials: M
authors.lastname: Pérez-Torralba
authors.forename: Concepción
authors.initials: C
authors.lastname: López
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Claramunt
keywords: CPMAS; GIAO-DFT; MAS; PCM; benzimidazoles; benzimidazolinones; fluorinated compounds; indazoles