THE USE OF SYMMETRICAL VARIABLES IN THE PREDICTION OF THE NMR CHEMICAL-SHIFT POSITIONS OF NITROGEN FOR DERIVATIVES OF AMMONIA

An equation which uses symmetric variables composed of the Field (F), Resonance (R), Charton's Steric (v), and Molar Reffectivity (MR) param eters has been computed. It predicts the nitrogen NMR Line positions f or derivatives of ammonia. Using this model, the correlation coefficie nt for observed versus predicted signal positions for a data base of 4 79 signals was r = 0.985 with a standard deviation of s = 7.5. (C) 199 8 Elsevier Science B.V.