Rb. Schaller et al., NEW PARAMETERS FOR PREDICTING H-1-NMR CHEMICAL-SHIFTS OF PROTONS ATTACHED TO CARBON-ATOMS, Analytica chimica acta, 312(1), 1995, pp. 95-105
A parameter set has been compiled for predicting the H-1 NMR chemical
shifts of protons attached to carbon atoms. It is based on simple addi
tivity rules and currently comprises 728 base values and about 2000 in
crements. For methyl groups, increments for alpha- and beta-substituen
ts have been developed and parameter sets previously reported for meth
ylene and methine groups have been amended. New rules have been added
for allenes and acetylenes. The parameter set is part of a recently pu
blished computer program for estimating proton chemical shifts [1] tha
t automatically searches for appropriate substructures and applies var
ious strategies to find suitable parameters for lacking substituents.