A QSPR model for the prediction of the gas-phase free energies of activation of rotation around the N-C(O) bond.
A novel approach to predict the gas-phase rotational activation energies of amides is presented. The quantitative structure property relationship (QSPR) treatment, using the statistical package, comprehensive descriptors for structural and statistical analysis (CODESSA), resulted in a three-parameter equation with R2 = 0.982 for the deltaG(double dagger)gas, of a set of 24 N,N-dialkylamides.
Leis
J
J
Department of Chemistry, University of Tartu, Estonia. jaan@theor.chem.ut.ee
Karelson
M
M