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.
|Journal||Magnetic Resonance in Chemistry|
|Publication status||Published - 1 Jan 1990|
- 13 C NMR
- Empirical correlation
- Molecular mechanics