MODELS FOR THE REPRESENTATION OF KNOWLEDGE ABOUT CHEMICAL-REACTIONS

A variety of approaches to the calculation of data on chemical reactivity have been explored. They rely on values obtained from empirical methods for the quantification of fundamental chemical factors such as bond dissociation energy, charge distribution, and inductive, resonance, and polarizability effects. Equations have been derived for the calculation of parameters of linear free energy relationships, of data on gas-phase reactions, and of data on the selectivity and reactivity of Diels–Alder reactions, as well as for locating reaction sites in molecules. These models are incorporated into the program system EROS for the prediction of reaction mechanisms and the automatic generation of reaction rules from reaction databases. © 1990, American Chemical Society. All rights reserved.