Answers are grounded in this paper and cite their sources.
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.
No takes yet. Share an insight, caveat, or question.
Yoo et al. (1995) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: