TY - JOUR
T1 - Empirical computation of 13C NMR chemical shifts
AU - Jaime, Carlos
PY - 1990/1/1
Y1 - 1990/1/1
N2 - 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.
AB - 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.
KW - 13 C NMR
KW - Empirical correlation
KW - Molecular mechanics
U2 - 10.1002/mrc.1260280109
DO - 10.1002/mrc.1260280109
M3 - Article
SN - 0749-1581
VL - 28
SP - 42
EP - 46
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
IS - 1
ER -