Computer-assisted mechanistic evaluation of organic reactions
Abstract
An interactive computer program that mechanistically evaluates organic reactions has been expanded to include electrophilic aromatic substitution (EAS) and heterocycle-forming reactions. CAMEO is a rule-based program that predicts the products of organic reactions given starting materials and reaction conditions. An overview of the fundamental aspects of EAS and heterocyclic chemistry is presented. The current state of the EAS and heterocyclic packages is elaborated, including the algorithms implemented to treat the key features governing reactivity and selectivity for these classes of reactions. Sample reaction sequences predicted by these modules are provided as a reflection of the program's utility.
Degree
Ph.D.
Advisors
Jorgensen, Purdue University.
Subject Area
Organic chemistry
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