Premium
Computer predictions of 13 C spectra. II —Alcohols and ketones
Author(s) -
Bastard J.,
Bernassau J. M.,
Bertranne M.,
Maia E. R.
Publication year - 1988
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260261111
Subject(s) - chemistry , rationalization (economics) , chemical shift , spectral line , computational chemistry , physics , quantum mechanics , philosophy , epistemology
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.