Mechanistic Study of Hexadehydro Diels-Alder Reaction
The Hoye group is working on the mechanism of the hexadehydro-Diels–Alder (HDDA) reaction. Their original experimental work (published in Nature in 2012 and 2013) has been succeeded by mechanistic studies that have relied to increasing extent on computational studies. Recent work published in the Journal of the American Chemical Society included one most remarkable observation, the second order kinetics for the alcohol trapping of benzynes. To address this important mechanistic problem, the researchers employed a series of density functional theory (DFT) calculations. A full potential energy surface is described in the paper along with all the key transition state structures. Such strategies have been frequently used to bolster other publications as well.
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