Accession Number : AD0785913

Title :   Structure-Reactivity Correlations for Organic Molecules by Pattern Recognition.

Descriptive Note : Interim rept. Apr-Aug 74,

Corporate Author : WASHINGTON UNIV SEATTLE LAB FOR CHEMOMETRICS

Personal Author(s) : Koskinen,J. R. ; Kowalski,B. R.

Report Date : AUG 1974

Pagination or Media Count : 15

Abstract : 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)

Descriptors :   *Benzoic acids, *Hydrolysis, *Molecular structure, *Pattern recognition, Stereochemistry, Electronic states, Reaction kinetics

Subject Categories : Organic Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE