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Prediction of LUMO energy and rate constant by comparative molecular field analysis (CoMFA)

โœ Scribed by Sung-Eun Yoo; Ok Ja Cha

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
316 KB
Volume
16
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

We used the comparative molecular field analysis (CoMFA) method to correlate the rate constant (log k) for the S,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.

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