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 Möbius bond shifting and ca. 35% of the rate for electrocyclization
in [12]annulene, and over 80% of the rate for Möbius bond shifting
in [16]annulene, at temperatures at which these reactions have been
observed experimentally.
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