Prediction of Chemical Reactivity and Design of Organic Synthesis
The representation of organic reactions in the computer should reflect our level of insight into chemical reactions. A detailed discussion of a reaction rests on the reaction mechanism. Empirical methods have been developed that allow the quantification of various chemical effects like heat of reaction, bond dissociation energies, charge distribution, inductive, resonance, and polarisability effects. The values obtained with these procedures are used in a general approach for the calculation of the reactivity of each individual bond in a molecule or reaction intermediate. Based on these reactivity values, the evolution of reaction mechanisms is achieved. This general protocol is used in EROS, a system for the prediction of the course of chemical reactions and the design of organic syntheses.
KeywordsChemical Reactivity Carbonyl Compound Proton Affinity Chemical Effect Bond Dissociation Energy
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