High-speed ball milling (HSBM) is a type of grinder apparatus used in our laboratory setting for solvent-free synthesis. Due to the unique methodology, it is difficult to determine the amount of energy generated in the process. In order to apply our unique conditions to more traditional methods, we need to determine the amount of mechanical energy generated in the apparatus. The Diels-Alder reaction has been studied theoretically as well as mechanistically making it ideal for developing data on the energetics of the apparatus. The reaction proceeds via a conjugated alkene (diene) and an alkene (dienophile) to form a cyclohexene ring.  It follows a concerted mechanism with a cyclic flow of electrons. Density Functional Theory (B3LYP) with basis set 6-31+G was used to calculate the energy of the single transition state of the reaction, which was compared to our experimental results.

Energy and beyond: Studying the energetics of high-speed ball milling (HSBM) using Diels-Alder reactions

245th National Meeting (2013)

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