期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 53, 期 5, 页码 353-362出版社
WILEY
DOI: 10.1002/mrc.4203
关键词
benzimidazoles; benzimidazolinones; indazoles; fluorinated compounds; MAS; CPMAS; GIAO-DFT; PCM
资金
- Ministerio de Economia y Competitividad of Spain [CTQ20010-16122, CTQ2012-13129-C02-02]
- Comunidad Autonoma de Madrid [S2013/MIT-2841]
The chemical shifts and several F-19-F-19, C-13-F-19 and H-1-F-19 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). Copyright (c) 2015 John Wiley & Sons, Ltd.
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