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

Development of Predictive Tools for Optimizing Organic Reactions

CSIRO- Molecular Science Private Bag 10, Clayton South, Vic 3169 Australia & ARC Special Research Centre For Green Chemistry, Monash University, PO Box 23, Clayton, Vic 3800, Australia
Author to whom correspondence should be addressed.
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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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 (CC BY 3.0).

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MDPI and ACS Style

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

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