Étude théorique de la structure du phosphate d'isaxonine

Abstract

Protonations of isaxonine phosphate are studied by performing CNDO/2 and CNDO/S molecular orbital calculations. Results are compared with previously published data. Wiberg's bond indices and S character percentages calculated using electronic populations are shown to correctly predict variations of bond lengths and bond angles as well as [Formula: see text] coupling constants. A good prediction of proton chemical shift variations using a calculation of the screening constant was obtained.