Journal
ORGANIC & BIOMOLECULAR CHEMISTRY
Volume 9, Issue 7, Pages 2371-2377Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0ob01037e
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Funding
- DGCYT of Spain [CTQ2010-14975/BQU]
- Consejeria de Educacion y Ciencia, JCCM [PCI08-0040, PII2I09-0100]
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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.
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