Similarites De Comportement Et Formes Locales La Topologie Reflet De La Topographie
J.E. Dubois, J. P. Doucet, Annick Doucet Panaye · Bulletin des Sociétés Chimiques Belges · 1989
Abstract In DARC PELCO topological correlations, each site contribution is individualized, and interaction terms are accurately identified, Topological filiations underlying such approaches very often reflect topographical filiations. We establish that a simplified conformational analysis justifies and assesses the predictive potency of this PELCO model by structural interpolation. Its interpretative ability is based on analysis of the more important site valuations and possibly on interaction terms. Identifying the favored conformers allows us to build actual topographical correlations on the same principle of site evaluation. For instance, gauche or anti carbons provide different contributions to 13C shifts or ΔH comb. values in the alcane series. Further interpretative refinements are available. For instance, in hydrophobicity of amines, alcohols and ethers, each site contribution is evaluated in terms of inductive effect, lone pair accessibility and ability to form hydrogen bonds.