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Recently, novel C5-posture unprotected mesoionic N-heterocyclic olefins (mNHOs) demonstrated appealing reactivity with a variety of Lewis acids in experiment. In this operate, comprehensive DFT calculations exhibit that the isomerization of these types of mNHOs to a lot more Lewis-simple mesoionic carbenes (MICs) can be proficiently catalyzed by weakly protic acidic species which includes C5-unprotected mNHOs, their Lewis adducts and polar H2O molecules, thus enabling catalytic isomerization and H-isotope trade of these kinds of mNHOs and their Lewis adducts.
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