COMPUTER-ASSISTED MECHANISTIC EVALUATION OF ORGANIC REACTIONS
Abstract
A computer program that assists in the mechanistic evaluation of organic reactions (CAMEO) has been significantly improved and expanded. CAMEO is an interactive FORTRAN program that uses mechanistic principles to predict the products of organic reactions given starting materials and reaction conditions. The current status of the program is described and the improvements outlined. In addition, the organizing principles which have been used to control the competitions between the various mechanisms involved in acid catalyzed and electrophilic chemistry and their implementation are discussed in detail. The specifics of the program important for its facile implementation are also described, including the details of the graphics interface.
Degree
Ph.D.
Subject Area
Organic chemistry|Computer science
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