Influence of Polarity and Activation Energy in Microwave-Assisted Organic Synthesis (MAOS).

The aim of this work was to determine the parameters that have a decisive role in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions can be improved under microwaves. For this purpose, a computational study has been carried out on a variety of reactions that were reported to be improved under microwave irradiation and that represent six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate in the reaction. So, slower reacting systems tend to improve under microwave irradiation. For this propose is necessary the presence of polar component in the reaction (solvent, reagent, susceptor, etc) which leads to strong coupling with the radiation. It has also quantified that an activation energy of 20-30 kcal mol-1 and a polarity between 7-20 D of the species involved in the process is required to obtain improvements under microwave irradiation.

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