PREDICTION OF LUMO ENERGY AND RATE-CONSTANT BY COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA)

We used the comparative molecular field analysis (CoMFA) method to correlate the rate constant (log k) for the S(N)2 reaction of benzyl benzenesulfonates and p-methoxybenzylamines. Molecular fields calculated with a C+ probe produced a good correlation with a small standard deviation and a high correlation coefficient with cross validation. This study demonstrated that CoMFA is an excellent method in predicting the physicochemical properties of the molecule such as LUMO energy and rate constants. (C) 1995 by John Wiley and Sons, Inc.