Computer predictions of 13C spectra. II—Alcohols and ketones
Josette Bastard, Jean Marie Bernassau, Mireille Bertranne, Elaine Rose Maia · Magnetic Resonance in Chemistry · 1988
Abstract A methodology is described which allows the rationalization of the 13C chemical shifts of a variety of compounds including alkanes, alcohols and ketones. The geometries of 250 rigid compounds were computed by the MM2 force field. Multiple linear regression analysis was used to model the 13C shifts from topological, geometric and energetic parameters. Among these parameters, the most important were those corresponding to interatomic distances, hybridization state of the quaternary carbons and energetic parameters. The final result is a rationalization of the 13C chemical shifts with an average RMS error of 1.25 ppm.