Calculations Predict That Heavy-Atom Tunneling Dominates Möbius Bond Shifting in [12]- and [16]Annulene.
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DOI: 10.1021/acs.orglett.9b03185
Abstract: The contribution of heavy-atom tunneling to reactions of [12]- and [16]annulene was probed using small-curvature tunneling rate calculations. At the CCSD(T)/cc-pVDZ//M06-2X/cc-pVDZ level, tunneling is predicted to account for more than 50% of the rate for… read more here.
Keywords: atom tunneling; heavy atom; bius bond; bond shifting ... See more keywords