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Computer predictions of 13 C spectra. II—Alcohols and ketones

1988; Wiley; Volume: 26; Issue: 11 Linguagem: Inglês

10.1002/mrc.1260261111

1097-458X

Josette Bastard, J.M. Bernassau, M. Bertranne, Elaine Rose Maia,

Analytical Chemistry and Chromatography

Abstract A methodology is described which allows the rationalization of the 13 C 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 13 C 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 13 C chemical shifts with an average RMS error of 1.25 ppm.