Abstract
An expert system for the prediction of the course of organic chemical reactions and for the design of organic syntheses has been built. It does not depend on a database of chemical reactions. Instead, the system generates reactions from first principles by formal bond- and electron-shifting processes. The reaction sites are found by application of quantitative models for the prediction of chemical reactivity. This approach is founded on procedures that allow rapid calculation of the various physicochemical effects that influence the course of chemical reactions. The extent to which these factors influence chemical reactivity has been studied by statistical methods. Examples of the prediction of quantitative data on chemical reactivity, and of the course of complex organic reactions, are described.
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