Computational tools for predicting the viability of reactions are invaluable for making synthetic chemists’ lives easier, and this latest study makes another valuable addition to the metaphorical toolbox.
It is assumed that microwave irradiation assists organic reactions, such as Diels-Alder reactions, by rapid heating of the reactants. However, to date there are no computational studies which explain the role of microwaves on the course of these reactions.
Now, Maria Pilar Prieto and co-workers from the University of Castilla-La Mancha have used DFT to rationalise the activation of intramolecular Diels-Alder cycloaddition reactions under microwave conditions. They found that the activation energy of the reaction and the polarity of the stationary points on the reaction surface are good indicators of whether or not a reaction can be improved by microwave irradiation.
Read the full details of their findings online – the article is free to access for four weeks:
“In silico” mechanistic studies as predictive tools in microwave-assisted organic synthesis
A. M. Rodriguez, P. Prieto, A. de la Hoz and A. Díaz-Ortiz
Org. Biomol. Chem., 2011, Advance Article
DOI: 10.1039/C0OB01037E
