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Royal Society of Chemistry, Organic and Biomolecular Chemistry, 7(9), p. 2371, 2011
DOI: 10.1039/c0ob01037e
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“In silico” mechanistic studies as predictive tools in microwave-assisted organic synthesis
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Abstract
Computational calculations can be used as a predictive tool in Microwave-Assisted Organic Synthesis (MAOS). A DFT study on Intramolecular Diels-Alder reactions (IMDA) indicated that the activation energy of the reaction and the polarity of the stationary points are two fundamental parameters to determine "a priori" if a reaction can be improved by using microwave irradiation.