Evaluating aliphatic cf, cf2, and cf3 groups as vibrational stark effect reporters

HIGHLIGHTS

• What: The authors explore the VSE of the three basic patterns of fluorination i.e. mono- di- and trifluorination in and groups respectively and compare their response to the well-studied aromatic v(C-F). The authors utilize both AMBER and AMOEBA force_fields to compare their accuracy and to assess the necessity of a high-level model for calculating VSE tuning rates. The authors report the spectra for solute/solvent mixtures where sufficient solubility was obtained and solute bands were clearly detectable. To detect spectra in H-bonding situations, the authors aimed at hydroxylated derivatives, which are . . .
  

   

  

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