Structure-Reactivity Correlations for Organic Molecules by Pattern Recognition.
Interim rept. Apr-Aug 74,
WASHINGTON UNIV SEATTLE LAB FOR CHEMOMETRICS
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Pattern recognition is used to predict the relative reactivity of a molecule from its structural features. For this preliminary study the hydrolysis of substituted benzoic acids was selected as the model reaction system. Nine structurel features of seventy-nine ortho, meta, or para substituted benzoic acids were input to a master program of pattern recognition methods. These methods were 96.2 accurate in predicting the relative reactivity of the substituted acids. The features that describe the electronic structure of the substituent and its position on the aromatic ring were found to be more important for predicting the rate than the features that describe the steric size of the substituent. Author
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy