Abstract:We
have identified the most likely reaction mechanism for oxidizing
heptafulvenes to the corresponding tropones by experimental and theoretical
investigations. The experimental studies were done by coupling a three-dimensional
printed miniaturized reactor with an integrated electrospray ionization
needle to a mass spectrometer. Using the experimentally observed ions
as a basis, nine alternative reaction pathways were investigated with
density functional theory calculations. The lowest energy reaction
pathway s… Show more
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