Prediction of proton magnetic resonance shifts: The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity

摘要: Proton chemical shifts correlate linearly with charges on hydrogen obtained by a method for iterative partial equalization of orbital electronegativity. The compounds studied comprise wide variety classes molecules; all points fall single correlation line, showing the general importance electronic effects in proton and physical significance atomic charges. On other hand, as there is no between carbon atoms, cannot be used probes charge densities atoms. Deviations from line can attributed to anisotropy provide an estimate their magnitude.