COMPUTER-ASSISTED MECHANISTIC EVALUATION OF ORGANIC REACTIONS (CAMEO)
Abstract
CAMEO, a mechanistically based computer program which predicts the products of organic reactions given starting materials and conditions has been enhanced in the area of base catalyzed and nucleophilic processes. The current status of the nucleophilic module is described including structure input, perception of reactive sites and mechanistic evaluation. In addition, the organizing principles used to ascertain the special reactivity of organosilicon compounds and the reactivity of aromatic, vinylic and acetylenic substrates towards nucleophiles are disscussed. The implementation of these areas of chemistry into the program is also described. Finally, the identification, stereochemical relationships and their effect on reactivity, particularly in intramolecular reactions, is considered.
Degree
Ph.D.
Subject Area
Organic chemistry
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