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Molecules 2004, 9(6), 459-465; doi:10.3390/90600459
Article

Development of Predictive Tools for Optimizing Organic Reactions

 and *
Received: 14 February 2004 / Accepted: 20 February 2004 / Published: 31 May 2004
(This article belongs to the Special Issue RACI 2003 symposium)
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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).
Keywords: Chemical Reaction Optimization; Translation of Reaction Conditions and Chemical Reaction Prediction. Chemical Reaction Optimization; Translation of Reaction Conditions and Chemical Reaction Prediction.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Roberts, B.A.; Strauss, C.R. Development of Predictive Tools for Optimizing Organic Reactions. Molecules 2004, 9, 459-465.

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