Computational Chemistry and Molecular Modeling
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
We used the comparative molecular field analysis (CoMFA) method to correlate the rate constant (log k) for the SN2 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. © 1995 by John Wiley & Sons, Inc.
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