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Development of Predictive Tools for Optimizing Organic Reactions

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Author(s): Brett A. Roberts | Christopher R. Strauss

Journal: Molecules
ISSN 1420-3049

Volume: 9;
Issue: 6;
Start page: 459;
Date: 2004;
Original page

Keywords: Chemical Reaction Optimization | Translation of Reaction Conditions and Chemical Reaction Prediction.

ABSTRACT
Although microwave chemistry and its applications have undergone rapid growth over the last decade, the technology is not yet employed routinely in all synthetic laboratories. A significant obstacle to implementation concerns the empirical work required to adapt established conditions into alternatives employing higher temperatures. We now have established predictive tools to translate reaction conditions from conventional heated (ambient pressure) to elevated temperature (ambient or elevated pressure). We have studied 45 reactions (including published literature examples) and made in excess of 200 estimations for specific yield or conversion, with a high degree of accuracy. Linear regression analysis of estimated vs. experimental conversion or yield was 0.90 (first iteration) and 0.98 (second iteration).