ELECTROSTATIC POTENTIAL AND ELECTRIC-FIELD MAPPING OF SOME SWEETENERSOF THE SUOSAN SERIES - A SEARCH FOR THE STRUCTURE-ACTIVITY RELATIONSHIP

Electrostatic potential and electric field maps of some suosan series of sweeteners have been studied. Geometries optimized using the MNDO m olecular orbital method and charge distributions obtained by the Mulli ken population analysis were employed in the calculations. Sweetness p otencies of the molecules were compared with electrostatic potentials and electric field strengths near the terminal COOH group. The observe d sweetness potencies of the compounds and calculated electric fields near the carbonyl oxygen of the COOH group are found to be strongly co rrelated. (C) 1994 John Wiley & Sons, Inc.