"COMPUTER-ASSISTED MECHANISTIC EVALUATION OF ORGANIC REACTIONS (CAMEO)" by CATHERINE ELIZABETH PEISHOFF
 

COMPUTER-ASSISTED MECHANISTIC EVALUATION OF ORGANIC REACTIONS (CAMEO)

CATHERINE ELIZABETH PEISHOFF, Purdue University

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

Off-Campus Purdue Users:
To access this dissertation, please log in to our
proxy server
.

Share

COinS