Empirical computation of 13C NMR chemical shifts

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An equation correlating 13C NMR chemical shifts and the global van der Waals energy of the carbon atoms (rms deviation δ ≤ 2.6 ppm) in aliphatic hydrocarbons, alcohols and chlorinated derivatives was derived. Molecular mechanics calculations have been used to determine the global van der Waals energy. Copyright © 1990 John Wiley & Sons, Ltd.
Original languageEnglish
Pages (from-to)42-46
JournalMagnetic Resonance in Chemistry
Issue number1
Publication statusPublished - 1 Jan 1990


  • 13 C NMR
  • Empirical correlation
  • Molecular mechanics


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