Investigation of solute-solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts.

@article{Siskos2013InvestigationOS,
  title={Investigation of solute-solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts.},
  author={Michael G Siskos and Vassiliki G Kontogianni and Constantinos G Tsiafoulis and Andreas G Tzakos and Ioannis P. Gerothanassis},
  journal={Organic & biomolecular chemistry},
  year={2013},
  volume={11 42},
  pages={7400-11}
}
Accurate (1)H chemical shifts of the -OH groups of polyphenol compounds can be calculated, compared to experimental values, using a combination of DFT, polarizable continuum model (PCM) and discrete solute-solvent hydrogen bond interactions. The study focuses on three molecular solutes: phenol, 4-methylcatechol and the natural product genkwanin in DMSO, acetone, acetonitrile, and chloroform. Excellent linear correlation between experimental and computed chemical shifts (with the GIAO method at… CONTINUE READING

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